N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H26N4O6S — CID 22188615

IUPACN-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C31H26N4O6S/c1-41-26-9-5-8-24(19-26)32-29(36)20-42-27-16-12-23(13-17-27)33-31(38)28(34-30(37)22-6-3-2-4-7-22)18-21-10-14-25(15-11-21)35(39)40/h2-19H,20H2,1H3,(H,32,36)(H,33,38)(H,34,37)/b28-18-
InChIKeyKVSMHFMZXMMQQO-VEILYXNESA-N
MW582.64 g/mol
LogP5.74
Rot. Bonds11

About N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22188615) has the molecular formula C31H26N4O6S and a molecular weight of 582.64 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22188615
Molecular FormulaC31H26N4O6S
Molecular Weight582.64 g/mol
Exact Mass582.16
IUPAC NameN-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C31H26N4O6S/c1-41-26-9-5-8-24(19-26)32-29(36)20-42-27-16-12-23(13-17-27)33-31(38)28(34-30(37)22-6-3-2-4-7-22)18-21-10-14-25(15-11-21)35(39)40/h2-19H,20H2,1H3,(H,32,36)(H,33,38)(H,34,37)/b28-18-
InChIKeyKVSMHFMZXMMQQO-VEILYXNESA-N
XLogP5.74
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 55.74
H-Bond Donors ≤ 53
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

N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311162
N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311761
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188578
N-[(Z)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314618
5-[[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid
CID 22188641
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305996
N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308883
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310605
N-[(Z)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186940
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308300
N-[(E)-3-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311739
N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320623

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22188615) is N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is KVSMHFMZXMMQQO-VEILYXNESA-N. The full InChI is InChI=1S/C31H26N4O6S/c1-41-26-9-5-8-24(19-26)32-29(36)20-42-27-16-12-23(13-17-27)33-31(38)28(34-30(37)22-6-3-2-4-7-22)18-21-10-14-25(15-11-21)35(39)40/h2-19H,20H2,1H3,(H,32,36)(H,33,38)(H,34,37)/b28-18-.
What are the key properties of N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 582.64 g/mol, XLogP of 5.74, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).