N-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide

C52H58ClN9O6S2 — CID 91613037

IUPACN-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ncc(Cc5ccc(S(=O)(=O)Nc6ccc(CCCC)cc6)cc5C(=O)N5CCN(c6ncccn6)CC5)cc4Cl)CC3)c2)cc1
InChIInChI=1S/C52H58ClN9O6S2/c1-3-5-9-38-13-18-43(19-14-38)57-69(65,66)45-12-7-11-42(35-45)50(63)60-27-25-59(26-28-60)49-48(53)34-40(37-56-49)33-41-17-22-46(70(67,68)58-44-20-15-39(16-21-44)10-6-4-2)36-47(41)51(64)61-29-31-62(32-30-61)52-54-23-8-24-55-52/h7-8,11-24,34-37,57-58H,3-6,9-10,25-33H2,1-2H3
InChIKeyHOOCOOFKGBNSJM-UHFFFAOYSA-N
MW1004.68 g/mol
LogP8.33
Rot. Bonds18

About N-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide

N-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide (PubChem CID 91613037) has the molecular formula C52H58ClN9O6S2 and a molecular weight of 1004.68 g/mol. Its IUPAC name is N-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
PubChem CID91613037
Molecular FormulaC52H58ClN9O6S2
Molecular Weight1004.68 g/mol
Exact Mass1003.36
IUPAC NameN-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ncc(Cc5ccc(S(=O)(=O)Nc6ccc(CCCC)cc6)cc5C(=O)N5CCN(c6ncccn6)CC5)cc4Cl)CC3)c2)cc1
InChIInChI=1S/C52H58ClN9O6S2/c1-3-5-9-38-13-18-43(19-14-38)57-69(65,66)45-12-7-11-42(35-45)50(63)60-27-25-59(26-28-60)49-48(53)34-40(37-56-49)33-41-17-22-46(70(67,68)58-44-20-15-39(16-21-44)10-6-4-2)36-47(41)51(64)61-29-31-62(32-30-61)52-54-23-8-24-55-52/h7-8,11-24,34-37,57-58H,3-6,9-10,25-33H2,1-2H3
InChIKeyHOOCOOFKGBNSJM-UHFFFAOYSA-N
XLogP8.33
TPSA178.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.68
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide with MolForge

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Related Compounds

4-[5-chloro-2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide
CID 70690002
1-N,4-N-bis[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21127522
4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
CID 90669887
1-N,4-N-bis[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21128063
1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21128064
4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
CID 90669889
(R,E)-N-(4-(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118025506
N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbonyl]benzenesulfonamide
CID 53257952
5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride
CID 157130673
Pyrimidinium,4-diamino-5-[4-[[3-[4-[[[4-(2,4-diamino-1-ethylpyrimidinium-5-yl)phenyl]amino]carbonyl]phenyl]-1-oxo-2-propenyl]amino]phenyl]-1-ethyl-, salt with 4-methylbenzenesulfonic acid (1:2)
CID 54602326
3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 55821552
3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 56142213

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide (CID 91613037) is N-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide is CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ncc(Cc5ccc(S(=O)(=O)Nc6ccc(CCCC)cc6)cc5C(=O)N5CCN(c6ncccn6)CC5)cc4Cl)CC3)c2)cc1.
What is the InChIKey of N-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide?
The InChIKey is HOOCOOFKGBNSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58ClN9O6S2/c1-3-5-9-38-13-18-43(19-14-38)57-69(65,66)45-12-7-11-42(35-45)50(63)60-27-25-59(26-28-60)49-48(53)34-40(37-56-49)33-41-17-22-46(70(67,68)58-44-20-15-39(16-21-44)10-6-4-2)36-47(41)51(64)61-29-31-62(32-30-61)52-54-23-8-24-55-52/h7-8,11-24,34-37,57-58H,3-6,9-10,25-33H2,1-2H3.
What are the key properties of N-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide?
N-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide has a molecular weight of 1004.68 g/mol, XLogP of 8.33, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-4-[[6-[4-[3-[(4-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 91613037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).