3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide

C17H20N4O5S2 — CID 55407564

IUPAC3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
SMILESNS(=O)(=O)c1ccc(NCCC(=O)NCCSc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O5S2/c18-28(25,26)14-6-7-15(16(12-14)21(23)24)19-9-8-17(22)20-10-11-27-13-4-2-1-3-5-13/h1-7,12,19H,8-11H2,(H,20,22)(H2,18,25,26)
InChIKeyYUYDNUQGOFKEJQ-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.95
Rot. Bonds10

About 3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide

3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide (PubChem CID 55407564) has the molecular formula C17H20N4O5S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide.

Molecular Properties

Compound Name3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
PubChem CID55407564
Molecular FormulaC17H20N4O5S2
Molecular Weight424.50 g/mol
Exact Mass424.09
IUPAC Name3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
SMILESNS(=O)(=O)c1ccc(NCCC(=O)NCCSc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O5S2/c18-28(25,26)14-6-7-15(16(12-14)21(23)24)19-9-8-17(22)20-10-11-27-13-4-2-1-3-5-13/h1-7,12,19H,8-11H2,(H,20,22)(H2,18,25,26)
InChIKeyYUYDNUQGOFKEJQ-UHFFFAOYSA-N
XLogP1.95
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24625531
N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 39969212
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-1-ylphenyl)propanamide
CID 37322815
N-[3-(4-methoxyphenyl)propyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55978777
N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 36838470
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide
CID 119559099
N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55406333
4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 60667122
N-(2-morpholin-4-yl-1-phenylethyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24505188
3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 24502548
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide?
The IUPAC name of 3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide (CID 55407564) is 3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide.
What is the SMILES notation for 3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide?
The canonical SMILES for 3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide is NS(=O)(=O)c1ccc(NCCC(=O)NCCSc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide?
The InChIKey is YUYDNUQGOFKEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S2/c18-28(25,26)14-6-7-15(16(12-14)21(23)24)19-9-8-17(22)20-10-11-27-13-4-2-1-3-5-13/h1-7,12,19H,8-11H2,(H,20,22)(H2,18,25,26).
What are the key properties of 3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide?
3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide has a molecular weight of 424.50 g/mol, XLogP of 1.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide is sourced from PubChem (CID 55407564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).