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

C20H26N4O5S — CID 11662021

IUPAC1-[2-(3,5-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1cc(C)cc(C)c1
InChIInChI=1S/C20H26N4O5S/c1-4-5-6-9-21-20(25)23-30(28,29)19-13-17(24(26)27)7-8-18(19)22-16-11-14(2)10-15(3)12-16/h7-8,10-13,22H,4-6,9H2,1-3H3,(H2,21,23,25)
InChIKeyDQRYGXUTHQISAW-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.13
Rot. Bonds9

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

1-[2-(3,5-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea (PubChem CID 11662021) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
PubChem CID11662021
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Name1-[2-(3,5-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1cc(C)cc(C)c1
InChIInChI=1S/C20H26N4O5S/c1-4-5-6-9-21-20(25)23-30(28,29)19-13-17(24(26)27)7-8-18(19)22-16-11-14(2)10-15(3)12-16/h7-8,10-13,22H,4-6,9H2,1-3H3,(H2,21,23,25)
InChIKeyDQRYGXUTHQISAW-UHFFFAOYSA-N
XLogP4.13
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.13
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-(3,5-dimethylanilino)-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-(3,5-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
The IUPAC name of 1-[2-(3,5-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea (CID 11662021) is 1-[2-(3,5-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea.
What is the SMILES notation for 1-[2-(3,5-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
The canonical SMILES for 1-[2-(3,5-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea is CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1cc(C)cc(C)c1.
What is the InChIKey of 1-[2-(3,5-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
The InChIKey is DQRYGXUTHQISAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-4-5-6-9-21-20(25)23-30(28,29)19-13-17(24(26)27)7-8-18(19)22-16-11-14(2)10-15(3)12-16/h7-8,10-13,22H,4-6,9H2,1-3H3,(H2,21,23,25).
What are the key properties of 1-[2-(3,5-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
1-[2-(3,5-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea has a molecular weight of 434.52 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea is sourced from PubChem (CID 11662021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).