4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

C44H56N4O10S2 — CID 4263217

IUPAC4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCOCCOCCN(C(=O)C(Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1
InChIInChI=1S/C44H56N4O10S2/c1-35-13-17-39(18-14-35)59(51,52)45-41(33-37-9-5-3-6-10-37)43(49)47-21-25-55-29-31-57-27-23-48(24-28-58-32-30-56-26-22-47)44(50)42(34-38-11-7-4-8-12-38)46-60(53,54)40-19-15-36(2)16-20-40/h3-20,41-42,45-46H,21-34H2,1-2H3
InChIKeyMDNIZUUYPVBEHX-UHFFFAOYSA-N
MW865.08 g/mol
LogP3.52
Rot. Bonds12

About 4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (PubChem CID 4263217) has the molecular formula C44H56N4O10S2 and a molecular weight of 865.08 g/mol. Its IUPAC name is 4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
PubChem CID4263217
Molecular FormulaC44H56N4O10S2
Molecular Weight865.08 g/mol
Exact Mass864.34
IUPAC Name4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCOCCOCCN(C(=O)C(Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1
InChIInChI=1S/C44H56N4O10S2/c1-35-13-17-39(18-14-35)59(51,52)45-41(33-37-9-5-3-6-10-37)43(49)47-21-25-55-29-31-57-27-23-48(24-28-58-32-30-56-26-22-47)44(50)42(34-38-11-7-4-8-12-38)46-60(53,54)40-19-15-36(2)16-20-40/h3-20,41-42,45-46H,21-34H2,1-2H3
InChIKeyMDNIZUUYPVBEHX-UHFFFAOYSA-N
XLogP3.52
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500865.08
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110902
4-methyl-N-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 27241664
N-(3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl)-4-methylbenzenesulfonamide
CID 134917744
4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110901
2,4,6-trimethyl-N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30142954
4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
CID 124600524
4-methyl-N-[1-[4-[1-(4-methylbenzoyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 25042768
N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]propane-1-sulfonamide
CID 110347269
2,6-dichloro-N-[(2R)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 34320418
1,3-dimethyl-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)-2,4-dioxoquinazoline-6-sulfonamide
CID 20865863
N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43888849
2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3399640

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (CID 4263217) is 4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCOCCOCCN(C(=O)C(Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1.
What is the InChIKey of 4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The InChIKey is MDNIZUUYPVBEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N4O10S2/c1-35-13-17-39(18-14-35)59(51,52)45-41(33-37-9-5-3-6-10-37)43(49)47-21-25-55-29-31-57-27-23-48(24-28-58-32-30-56-26-22-47)44(50)42(34-38-11-7-4-8-12-38)46-60(53,54)40-19-15-36(2)16-20-40/h3-20,41-42,45-46H,21-34H2,1-2H3.
What are the key properties of 4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide has a molecular weight of 865.08 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 4263217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).