(2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide

C34H45ClN4O4S — CID 137435044

IUPAC(2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide
SMILESCCCCCCCCNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C34H45ClN4O4S/c1-5-6-7-8-9-10-23-36-32(40)31(24-25-11-15-27(35)16-12-25)38-33(41)37-28-17-19-29(20-18-28)39-44(42,43)30-21-13-26(14-22-30)34(2,3)4/h11-22,31,39H,5-10,23-24H2,1-4H3,(H,36,40)(H2,37,38,41)/t31-/m0/s1
InChIKeyRSGHJLAZRLTTSF-HKBQPEDESA-N
MW641.28 g/mol
LogP7.65
Rot. Bonds15

About (2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide

(2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide (PubChem CID 137435044) has the molecular formula C34H45ClN4O4S and a molecular weight of 641.28 g/mol. Its IUPAC name is (2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide
PubChem CID137435044
Molecular FormulaC34H45ClN4O4S
Molecular Weight641.28 g/mol
Exact Mass640.29
IUPAC Name(2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide
SMILESCCCCCCCCNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C34H45ClN4O4S/c1-5-6-7-8-9-10-23-36-32(40)31(24-25-11-15-27(35)16-12-25)38-33(41)37-28-17-19-29(20-18-28)39-44(42,43)30-21-13-26(14-22-30)34(2,3)4/h11-22,31,39H,5-10,23-24H2,1-4H3,(H,36,40)(H2,37,38,41)/t31-/m0/s1
InChIKeyRSGHJLAZRLTTSF-HKBQPEDESA-N
XLogP7.65
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.28
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-N-pentyl-3-phenylpropanamide
CID 137435183
(2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide
CID 137435097
(2R)-3-cyclohexyl-N-hexyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide
CID 137435061
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
(2S)-N-butyl-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40601003
2-(4-chlorophenyl)-N-[4-(hexylsulfamoyl)phenyl]acetamide
CID 4143935
1-(4-chlorophenyl)sulfonyl-3-hexylurea
CID 119056344
N-heptyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]acetamide
CID 137435031
2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-N-octylacetamide
CID 137435186
1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea
CID 46882305
N-[4-(butylamino)phenyl]-4-chlorobenzenesulfonamide
CID 112980277
4-[(4-chlorophenyl)sulfamoyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46819760

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide?
The IUPAC name of (2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide (CID 137435044) is (2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide.
What is the SMILES notation for (2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide?
The canonical SMILES for (2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide is CCCCCCCCNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide?
The InChIKey is RSGHJLAZRLTTSF-HKBQPEDESA-N. The full InChI is InChI=1S/C34H45ClN4O4S/c1-5-6-7-8-9-10-23-36-32(40)31(24-25-11-15-27(35)16-12-25)38-33(41)37-28-17-19-29(20-18-28)39-44(42,43)30-21-13-26(14-22-30)34(2,3)4/h11-22,31,39H,5-10,23-24H2,1-4H3,(H,36,40)(H2,37,38,41)/t31-/m0/s1.
What are the key properties of (2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide?
(2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide has a molecular weight of 641.28 g/mol, XLogP of 7.65, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide is sourced from PubChem (CID 137435044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).