1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea

C19H24N4O5S — CID 11510008

IUPAC1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1cccc(C)c1
InChIInChI=1S/C19H24N4O5S/c1-3-4-5-11-20-19(24)22-29(27,28)18-13-16(23(25)26)9-10-17(18)21-15-8-6-7-14(2)12-15/h6-10,12-13,21H,3-5,11H2,1-2H3,(H2,20,22,24)
InChIKeyFUECOLSPNDMJOV-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.82
Rot. Bonds9

About 1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea

1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea (PubChem CID 11510008) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea.

Molecular Properties

Compound Name1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
PubChem CID11510008
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1cccc(C)c1
InChIInChI=1S/C19H24N4O5S/c1-3-4-5-11-20-19(24)22-29(27,28)18-13-16(23(25)26)9-10-17(18)21-15-8-6-7-14(2)12-15/h6-10,12-13,21H,3-5,11H2,1-2H3,(H2,20,22,24)
InChIKeyFUECOLSPNDMJOV-UHFFFAOYSA-N
XLogP3.82
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
The IUPAC name of 1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea (CID 11510008) is 1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea.
What is the SMILES notation for 1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
The canonical SMILES for 1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea is CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1cccc(C)c1.
What is the InChIKey of 1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
The InChIKey is FUECOLSPNDMJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-3-4-5-11-20-19(24)22-29(27,28)18-13-16(23(25)26)9-10-17(18)21-15-8-6-7-14(2)12-15/h6-10,12-13,21H,3-5,11H2,1-2H3,(H2,20,22,24).
What are the key properties of 1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea has a molecular weight of 420.49 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea is sourced from PubChem (CID 11510008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).