2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid

C28H22Cl2N4O6S — CID 87801999

IUPAC2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccccc1S(=O)(=O)c1ccccc1)NC(Cc1ccc(NC(=O)c2ccc(Cl)nc2Cl)cc1)C(=O)O
InChIInChI=1S/C28H22Cl2N4O6S/c29-24-15-14-20(25(30)34-24)26(35)31-18-12-10-17(11-13-18)16-22(27(36)37)33-28(38)32-21-8-4-5-9-23(21)41(39,40)19-6-2-1-3-7-19/h1-15,22H,16H2,(H,31,35)(H,36,37)(H2,32,33,38)
InChIKeyFEICMUUFRBTZDS-UHFFFAOYSA-N
MW613.48 g/mol
LogP5.29
Rot. Bonds9

About 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid

2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid (PubChem CID 87801999) has the molecular formula C28H22Cl2N4O6S and a molecular weight of 613.48 g/mol. Its IUPAC name is 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid
PubChem CID87801999
Molecular FormulaC28H22Cl2N4O6S
Molecular Weight613.48 g/mol
Exact Mass612.06
IUPAC Name2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccccc1S(=O)(=O)c1ccccc1)NC(Cc1ccc(NC(=O)c2ccc(Cl)nc2Cl)cc1)C(=O)O
InChIInChI=1S/C28H22Cl2N4O6S/c29-24-15-14-20(25(30)34-24)26(35)31-18-12-10-17(11-13-18)16-22(27(36)37)33-28(38)32-21-8-4-5-9-23(21)41(39,40)19-6-2-1-3-7-19/h1-15,22H,16H2,(H,31,35)(H,36,37)(H2,32,33,38)
InChIKeyFEICMUUFRBTZDS-UHFFFAOYSA-N
XLogP5.29
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.48
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 87801998
2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69376207
2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 69376512
(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 69375454
(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
(2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 20711842
methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate
CID 69377021
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
2,6-dichloro-N-[4-[(dimethylamino)methyl]phenyl]pyridine-3-carboxamide
CID 106993306
3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 143106551
methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69374631

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid (CID 87801999) is 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid is O=C(Nc1ccccc1S(=O)(=O)c1ccccc1)NC(Cc1ccc(NC(=O)c2ccc(Cl)nc2Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is FEICMUUFRBTZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O6S/c29-24-15-14-20(25(30)34-24)26(35)31-18-12-10-17(11-13-18)16-22(27(36)37)33-28(38)32-21-8-4-5-9-23(21)41(39,40)19-6-2-1-3-7-19/h1-15,22H,16H2,(H,31,35)(H,36,37)(H2,32,33,38).
What are the key properties of 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid?
2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 613.48 g/mol, XLogP of 5.29, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 87801999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).