N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide

C29H28N4O6S2 — CID 171980397

IUPACN-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NNS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H28N4O6S2/c1-21-12-16-25(17-13-21)40(36,37)32-27(20-22-8-4-2-5-9-22)29(35)31-33-41(38,39)26-18-14-24(15-19-26)30-28(34)23-10-6-3-7-11-23/h2-19,27,32-33H,20H2,1H3,(H,30,34)(H,31,35)
InChIKeyGBBAAKMWFDUOEO-UHFFFAOYSA-N
MW592.70 g/mol
LogP3.15
Rot. Bonds11

About N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide

N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide (PubChem CID 171980397) has the molecular formula C29H28N4O6S2 and a molecular weight of 592.70 g/mol. Its IUPAC name is N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide
PubChem CID171980397
Molecular FormulaC29H28N4O6S2
Molecular Weight592.70 g/mol
Exact Mass592.15
IUPAC NameN-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NNS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H28N4O6S2/c1-21-12-16-25(17-13-21)40(36,37)32-27(20-22-8-4-2-5-9-22)29(35)31-33-41(38,39)26-18-14-24(15-19-26)30-28(34)23-10-6-3-7-11-23/h2-19,27,32-33H,20H2,1H3,(H,30,34)(H,31,35)
InChIKeyGBBAAKMWFDUOEO-UHFFFAOYSA-N
XLogP3.15
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylphenyl)thiourea
CID 139248529
N-[4-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzamide
CID 3293465
N-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3335018
(2R)-N-(3-chloro-4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208439
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide
CID 18425188
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
(2S)-2-amino-N'-(4-methylphenyl)sulfonyl-3-phenylpropanehydrazide
CID 132520532
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide?
The IUPAC name of N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide (CID 171980397) is N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide?
The canonical SMILES for N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NNS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide?
The InChIKey is GBBAAKMWFDUOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6S2/c1-21-12-16-25(17-13-21)40(36,37)32-27(20-22-8-4-2-5-9-22)29(35)31-33-41(38,39)26-18-14-24(15-19-26)30-28(34)23-10-6-3-7-11-23/h2-19,27,32-33H,20H2,1H3,(H,30,34)(H,31,35).
What are the key properties of N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide?
N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide has a molecular weight of 592.70 g/mol, XLogP of 3.15, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 171980397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).