2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid

C28H22Br2N4O6S — CID 69376207

IUPAC2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccccc1S(=O)(=O)c1ccccc1)NC(Cc1ccc(NC(=O)c2c(Br)cncc2Br)cc1)C(=O)O
InChIInChI=1S/C28H22Br2N4O6S/c29-20-15-31-16-21(30)25(20)26(35)32-18-12-10-17(11-13-18)14-23(27(36)37)34-28(38)33-22-8-4-5-9-24(22)41(39,40)19-6-2-1-3-7-19/h1-13,15-16,23H,14H2,(H,32,35)(H,36,37)(H2,33,34,38)
InChIKeyUCDAGLHZUPTMDJ-UHFFFAOYSA-N
MW702.38 g/mol
LogP5.51
Rot. Bonds9

About 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid

2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 69376207) has the molecular formula C28H22Br2N4O6S and a molecular weight of 702.38 g/mol. Its IUPAC name is 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID69376207
Molecular FormulaC28H22Br2N4O6S
Molecular Weight702.38 g/mol
Exact Mass699.96
IUPAC Name2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccccc1S(=O)(=O)c1ccccc1)NC(Cc1ccc(NC(=O)c2c(Br)cncc2Br)cc1)C(=O)O
InChIInChI=1S/C28H22Br2N4O6S/c29-20-15-31-16-21(30)25(20)26(35)32-18-12-10-17(11-13-18)14-23(27(36)37)34-28(38)33-22-8-4-5-9-24(22)41(39,40)19-6-2-1-3-7-19/h1-13,15-16,23H,14H2,(H,32,35)(H,36,37)(H2,33,34,38)
InChIKeyUCDAGLHZUPTMDJ-UHFFFAOYSA-N
XLogP5.51
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.38
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
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)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69374631
(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-cyclopentylsulfonylphenyl)carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 69376558
(2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69376065
methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate
CID 69377021
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 69376207) is 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid is O=C(Nc1ccccc1S(=O)(=O)c1ccccc1)NC(Cc1ccc(NC(=O)c2c(Br)cncc2Br)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is UCDAGLHZUPTMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Br2N4O6S/c29-20-15-31-16-21(30)25(20)26(35)32-18-12-10-17(11-13-18)14-23(27(36)37)34-28(38)33-22-8-4-5-9-24(22)41(39,40)19-6-2-1-3-7-19/h1-13,15-16,23H,14H2,(H,32,35)(H,36,37)(H2,33,34,38).
What are the key properties of 2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid?
2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 702.38 g/mol, XLogP of 5.51, 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-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 69376207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).