3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid

C33H27ClN4O7S — CID 19306370

IUPAC3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C33H27ClN4O7S/c1-2-29(32(41)36-26-18-22(33(42)43)15-16-25(26)34)46-24-13-8-12-23(19-24)35-31(40)27(37-30(39)20-9-4-3-5-10-20)17-21-11-6-7-14-28(21)38(44)45/h3-19,29H,2H2,1H3,(H,35,40)(H,36,41)(H,37,39)(H,42,43)/b27-17+
InChIKeySRWDRECJYXMNOE-WPWMEQJKSA-N
MW659.12 g/mol
LogP6.87
Rot. Bonds12

About 3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid

3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid (PubChem CID 19306370) has the molecular formula C33H27ClN4O7S and a molecular weight of 659.12 g/mol. Its IUPAC name is 3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
PubChem CID19306370
Molecular FormulaC33H27ClN4O7S
Molecular Weight659.12 g/mol
Exact Mass658.13
IUPAC Name3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C33H27ClN4O7S/c1-2-29(32(41)36-26-18-22(33(42)43)15-16-25(26)34)46-24-13-8-12-23(19-24)35-31(40)27(37-30(39)20-9-4-3-5-10-20)17-21-11-6-7-14-28(21)38(44)45/h3-19,29H,2H2,1H3,(H,35,40)(H,36,41)(H,37,39)(H,42,43)/b27-17+
InChIKeySRWDRECJYXMNOE-WPWMEQJKSA-N
XLogP6.87
TPSA167.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.12
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19305506
N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306315
3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19305794
N-[(E)-3-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306336
N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306377
3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19310114
N-[(Z)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304890
3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19314434
N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311815
N-[(E)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305458
3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
CID 19311410
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305767

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?
The IUPAC name of 3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid (CID 19306370) is 3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid is CCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?
The InChIKey is SRWDRECJYXMNOE-WPWMEQJKSA-N. The full InChI is InChI=1S/C33H27ClN4O7S/c1-2-29(32(41)36-26-18-22(33(42)43)15-16-25(26)34)46-24-13-8-12-23(19-24)35-31(40)27(37-30(39)20-9-4-3-5-10-20)17-21-11-6-7-14-28(21)38(44)45/h3-19,29H,2H2,1H3,(H,35,40)(H,36,41)(H,37,39)(H,42,43)/b27-17+.
What are the key properties of 3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?
3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid has a molecular weight of 659.12 g/mol, XLogP of 6.87, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 19306370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).