N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H26N4O5S — CID 19306278

IUPACN-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)c1)Nc1cccc2ccccc12
InChIInChI=1S/C34H26N4O5S/c39-32(36-29-18-8-14-23-10-4-6-17-28(23)29)22-44-27-16-9-15-26(21-27)35-34(41)30(37-33(40)24-11-2-1-3-12-24)20-25-13-5-7-19-31(25)38(42)43/h1-21H,22H2,(H,35,41)(H,36,39)(H,37,40)/b30-20+
InChIKeyKRPPHUQRAZDGHQ-TWKHWXDSSA-N
MW602.67 g/mol
LogP6.89
Rot. Bonds10

About N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306278) has the molecular formula C34H26N4O5S and a molecular weight of 602.67 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19306278
Molecular FormulaC34H26N4O5S
Molecular Weight602.67 g/mol
Exact Mass602.16
IUPAC NameN-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)c1)Nc1cccc2ccccc12
InChIInChI=1S/C34H26N4O5S/c39-32(36-29-18-8-14-23-10-4-6-17-28(23)29)22-44-27-16-9-15-26(21-27)35-34(41)30(37-33(40)24-11-2-1-3-12-24)20-25-13-5-7-19-31(25)38(42)43/h1-21H,22H2,(H,35,41)(H,36,39)(H,37,40)/b30-20+
InChIKeyKRPPHUQRAZDGHQ-TWKHWXDSSA-N
XLogP6.89
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306250
N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306282
N-[(E)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306291
N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19319263
N-[(E)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19319266
N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311174
N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19320561
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-[(E)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311452
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384676
N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301170
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19301486

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19306278) is N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)c1)Nc1cccc2ccccc12.
What is the InChIKey of N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is KRPPHUQRAZDGHQ-TWKHWXDSSA-N. The full InChI is InChI=1S/C34H26N4O5S/c39-32(36-29-18-8-14-23-10-4-6-17-28(23)29)22-44-27-16-9-15-26(21-27)35-34(41)30(37-33(40)24-11-2-1-3-12-24)20-25-13-5-7-19-31(25)38(42)43/h1-21H,22H2,(H,35,41)(H,36,39)(H,37,40)/b30-20+.
What are the key properties of N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 602.67 g/mol, XLogP of 6.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).