2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

C29H21Cl4N3O6S — CID 69376512

IUPAC2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1cc(Cl)ccc1S(=O)(=O)c1ccc(Cl)cc1)NC(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C29H21Cl4N3O6S/c30-17-6-11-20(12-7-17)43(41,42)25-13-8-18(31)15-23(25)35-29(40)36-24(28(38)39)14-16-4-9-19(10-5-16)34-27(37)26-21(32)2-1-3-22(26)33/h1-13,15,24H,14H2,(H,34,37)(H,38,39)(H2,35,36,40)
InChIKeyJJCVYYZEKMBYPK-UHFFFAOYSA-N
MW681.38 g/mol
LogP7.20
Rot. Bonds9

About 2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (PubChem CID 69376512) has the molecular formula C29H21Cl4N3O6S and a molecular weight of 681.38 g/mol. Its IUPAC name is 2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
PubChem CID69376512
Molecular FormulaC29H21Cl4N3O6S
Molecular Weight681.38 g/mol
Exact Mass678.99
IUPAC Name2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1cc(Cl)ccc1S(=O)(=O)c1ccc(Cl)cc1)NC(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C29H21Cl4N3O6S/c30-17-6-11-20(12-7-17)43(41,42)25-13-8-18(31)15-23(25)35-29(40)36-24(28(38)39)14-16-4-9-19(10-5-16)34-27(37)26-21(32)2-1-3-22(26)33/h1-13,15,24H,14H2,(H,34,37)(H,38,39)(H2,35,36,40)
InChIKeyJJCVYYZEKMBYPK-UHFFFAOYSA-N
XLogP7.20
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.38
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 69374275
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 69424692
methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 69375539
2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69376207
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 87801999
(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 87801998
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
CID 12042605
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
CID 69376435

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (CID 69376512) is 2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is O=C(Nc1cc(Cl)ccc1S(=O)(=O)c1ccc(Cl)cc1)NC(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The InChIKey is JJCVYYZEKMBYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl4N3O6S/c30-17-6-11-20(12-7-17)43(41,42)25-13-8-18(31)15-23(25)35-29(40)36-24(28(38)39)14-16-4-9-19(10-5-16)34-27(37)26-21(32)2-1-3-22(26)33/h1-13,15,24H,14H2,(H,34,37)(H,38,39)(H2,35,36,40).
What are the key properties of 2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid has a molecular weight of 681.38 g/mol, XLogP of 7.20, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 69376512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).