1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea

C12H17ClN2O3S — CID 163715522

IUPAC1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-3-4-7-14-12(16)15-19(17,18)11-6-5-9(2)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)
InChIKeyKMZLSPKSPQRVKI-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.44
Rot. Bonds5

About 1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea

1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea (PubChem CID 163715522) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea
PubChem CID163715522
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-3-4-7-14-12(16)15-19(17,18)11-6-5-9(2)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)
InChIKeyKMZLSPKSPQRVKI-UHFFFAOYSA-N
XLogP2.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea?
The IUPAC name of 1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea (CID 163715522) is 1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1Cl.
What is the InChIKey of 1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea?
The InChIKey is KMZLSPKSPQRVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-3-4-7-14-12(16)15-19(17,18)11-6-5-9(2)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea?
1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea has a molecular weight of 304.80 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-chloro-4-methylphenyl)sulfonylurea is sourced from PubChem (CID 163715522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).