N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide

C17H19ClN4O5S — CID 39969212

IUPACN-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESNS(=O)(=O)c1ccc(NCCC(=O)NCCc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19ClN4O5S/c18-13-3-1-2-12(10-13)6-8-21-17(23)7-9-20-15-5-4-14(28(19,26)27)11-16(15)22(24)25/h1-5,10-11,20H,6-9H2,(H,21,23)(H2,19,26,27)
InChIKeyOKXFGXWLZTUFNJ-UHFFFAOYSA-N
MW426.88 g/mol
LogP2.06
Rot. Bonds9

About N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide

N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide (PubChem CID 39969212) has the molecular formula C17H19ClN4O5S and a molecular weight of 426.88 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
PubChem CID39969212
Molecular FormulaC17H19ClN4O5S
Molecular Weight426.88 g/mol
Exact Mass426.08
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESNS(=O)(=O)c1ccc(NCCC(=O)NCCc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19ClN4O5S/c18-13-3-1-2-12(10-13)6-8-21-17(23)7-9-20-15-5-4-14(28(19,26)27)11-16(15)22(24)25/h1-5,10-11,20H,6-9H2,(H,21,23)(H2,19,26,27)
InChIKeyOKXFGXWLZTUFNJ-UHFFFAOYSA-N
XLogP2.06
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
CID 55407564
N-[3-(4-methoxyphenyl)propyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55978777
N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55406333
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 133434934
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
N-[2-(3-chlorophenyl)ethyl]-3-(2,4-difluoroanilino)propanamide
CID 109033275
N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 36838470
3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 24502548
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide
CID 119559099
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24625531
N-[2-(3-chlorophenyl)ethyl]-3-(2,4-dimethoxyanilino)propanamide
CID 109033246

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide (CID 39969212) is N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide is NS(=O)(=O)c1ccc(NCCC(=O)NCCc2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
The InChIKey is OKXFGXWLZTUFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O5S/c18-13-3-1-2-12(10-13)6-8-21-17(23)7-9-20-15-5-4-14(28(19,26)27)11-16(15)22(24)25/h1-5,10-11,20H,6-9H2,(H,21,23)(H2,19,26,27).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide has a molecular weight of 426.88 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide is sourced from PubChem (CID 39969212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).