methyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate

C95H108N10O14S3 — CID 123816525

IUPACmethyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(-c3ccc(N4CCN(C(=O)c5cc(S(=O)(=O)Nc6ccc(CCCC)cc6)ccc5-c5ccc(N6CCN(C(=O)c7cc(S(=O)(=O)Nc8ccc(NC(C)C(=O)OC)cc8)ccc7C)CC6)c(OC)c5)CC4)c(OCC(C)C)c3)c(C(=O)N3CCN(c4ccccc4OCCc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C95H108N10O14S3/c1-9-11-18-70-25-31-75(32-26-70)97-121(112,113)79-40-42-81(72-29-44-87(90(60-72)116-7)101-49-53-103(54-50-101)92(106)83-62-78(39-24-67(83)5)120(110,111)99-77-37-35-74(36-38-77)96-68(6)95(109)117-8)84(63-79)93(107)105-57-51-102(52-58-105)88-45-30-73(61-91(88)119-65-66(3)4)82-43-41-80(122(114,115)98-76-33-27-71(28-34-76)19-12-10-2)64-85(82)94(108)104-55-47-100(48-56-104)86-22-16-17-23-89(86)118-59-46-69-20-14-13-15-21-69/h13-17,20-45,60-64,66,68,96-99H,9-12,18-19,46-59,65H2,1-8H3
InChIKeyBFGXWFMBDXKILP-UHFFFAOYSA-N
MW1710.17 g/mol
LogP15.94
Rot. Bonds34

About methyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate

methyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate (PubChem CID 123816525) has the molecular formula C95H108N10O14S3 and a molecular weight of 1710.17 g/mol. Its IUPAC name is methyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate
PubChem CID123816525
Molecular FormulaC95H108N10O14S3
Molecular Weight1710.17 g/mol
Exact Mass1708.72
IUPAC Namemethyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(-c3ccc(N4CCN(C(=O)c5cc(S(=O)(=O)Nc6ccc(CCCC)cc6)ccc5-c5ccc(N6CCN(C(=O)c7cc(S(=O)(=O)Nc8ccc(NC(C)C(=O)OC)cc8)ccc7C)CC6)c(OC)c5)CC4)c(OCC(C)C)c3)c(C(=O)N3CCN(c4ccccc4OCCc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C95H108N10O14S3/c1-9-11-18-70-25-31-75(32-26-70)97-121(112,113)79-40-42-81(72-29-44-87(90(60-72)116-7)101-49-53-103(54-50-101)92(106)83-62-78(39-24-67(83)5)120(110,111)99-77-37-35-74(36-38-77)96-68(6)95(109)117-8)84(63-79)93(107)105-57-51-102(52-58-105)88-45-30-73(61-91(88)119-65-66(3)4)82-43-41-80(122(114,115)98-76-33-27-71(28-34-76)19-12-10-2)64-85(82)94(108)104-55-47-100(48-56-104)86-22-16-17-23-89(86)118-59-46-69-20-14-13-15-21-69/h13-17,20-45,60-64,66,68,96-99H,9-12,18-19,46-59,65H2,1-8H3
InChIKeyBFGXWFMBDXKILP-UHFFFAOYSA-N
XLogP15.94
TPSA275.18 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001710.17
LogP ≤ 515.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze methyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate with MolForge

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Related Compounds

N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 66580425
N-(4-butylphenyl)-4-methyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 53257718
ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate
CID 53257397
N-(4-ethoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 66580313
N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 53258173
N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide
CID 70142501
N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 53258539
4-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71249741
[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-phenylphenyl)piperazin-1-yl]methanone
CID 153185001
[5-(4-butoxyphenyl)-2-methylphenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 130280545
N-(4-fluorophenyl)-4-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26556430
[2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 160833593

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate?
The IUPAC name of methyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate (CID 123816525) is methyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate.
What is the SMILES notation for methyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate?
The canonical SMILES for methyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate is CCCCc1ccc(NS(=O)(=O)c2ccc(-c3ccc(N4CCN(C(=O)c5cc(S(=O)(=O)Nc6ccc(CCCC)cc6)ccc5-c5ccc(N6CCN(C(=O)c7cc(S(=O)(=O)Nc8ccc(NC(C)C(=O)OC)cc8)ccc7C)CC6)c(OC)c5)CC4)c(OCC(C)C)c3)c(C(=O)N3CCN(c4ccccc4OCCc4ccccc4)CC3)c2)cc1.
What is the InChIKey of methyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate?
The InChIKey is BFGXWFMBDXKILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H108N10O14S3/c1-9-11-18-70-25-31-75(32-26-70)97-121(112,113)79-40-42-81(72-29-44-87(90(60-72)116-7)101-49-53-103(54-50-101)92(106)83-62-78(39-24-67(83)5)120(110,111)99-77-37-35-74(36-38-77)96-68(6)95(109)117-8)84(63-79)93(107)105-57-51-102(52-58-105)88-45-30-73(61-91(88)119-65-66(3)4)82-43-41-80(122(114,115)98-76-33-27-71(28-34-76)19-12-10-2)64-85(82)94(108)104-55-47-100(48-56-104)86-22-16-17-23-89(86)118-59-46-69-20-14-13-15-21-69/h13-17,20-45,60-64,66,68,96-99H,9-12,18-19,46-59,65H2,1-8H3.
What are the key properties of methyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate?
methyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate has a molecular weight of 1710.17 g/mol, XLogP of 15.94, 34 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate is sourced from PubChem (CID 123816525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).