N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C30H25N5O7S2 — CID 21384677

IUPACN-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3[N+](=O)[O-])NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H25N5O7S2/c31-44(41,42)25-16-12-22(13-17-25)32-28(36)19-43-24-14-10-23(11-15-24)33-30(38)26(34-29(37)20-6-2-1-3-7-20)18-21-8-4-5-9-27(21)35(39)40/h1-18H,19H2,(H,32,36)(H,33,38)(H,34,37)(H2,31,41,42)/b26-18-
InChIKeyQLHREHABGFUJKA-ITYLOYPMSA-N
MW631.69 g/mol
LogP4.38
Rot. Bonds11

About N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 21384677) has the molecular formula C30H25N5O7S2 and a molecular weight of 631.69 g/mol. Its IUPAC name is N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID21384677
Molecular FormulaC30H25N5O7S2
Molecular Weight631.69 g/mol
Exact Mass631.12
IUPAC NameN-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3[N+](=O)[O-])NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H25N5O7S2/c31-44(41,42)25-16-12-22(13-17-25)32-28(36)19-43-24-14-10-23(11-15-24)33-30(38)26(34-29(37)20-6-2-1-3-7-20)18-21-8-4-5-9-27(21)35(39)40/h1-18H,19H2,(H,32,36)(H,33,38)(H,34,37)(H2,31,41,42)/b26-18-
InChIKeyQLHREHABGFUJKA-ITYLOYPMSA-N
XLogP4.38
TPSA190.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.69
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384676
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384668
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384617
N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384674
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22193268
N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19713705
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783258
ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
CID 22783843
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21385937
N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306250
N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384644
N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191538

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 21384677) is N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3[N+](=O)[O-])NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is QLHREHABGFUJKA-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H25N5O7S2/c31-44(41,42)25-16-12-22(13-17-25)32-28(36)19-43-24-14-10-23(11-15-24)33-30(38)26(34-29(37)20-6-2-1-3-7-20)18-21-8-4-5-9-27(21)35(39)40/h1-18H,19H2,(H,32,36)(H,33,38)(H,34,37)(H2,31,41,42)/b26-18-.
What are the key properties of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 631.69 g/mol, XLogP of 4.38, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).