3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea

C13H20N2O4S — CID 18368785

IUPAC3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)N(OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20N2O4S/c1-4-5-10-14-13(16)15(19-3)20(17,18)12-8-6-11(2)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,14,16)
InChIKeyHKIQOUSUVUHTQE-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.06
Rot. Bonds6

About 3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea

3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea (PubChem CID 18368785) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea
PubChem CID18368785
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)N(OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20N2O4S/c1-4-5-10-14-13(16)15(19-3)20(17,18)12-8-6-11(2)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,14,16)
InChIKeyHKIQOUSUVUHTQE-UHFFFAOYSA-N
XLogP2.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea
CID 102138486
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-butylacetamide
CID 126067032
3-ethyl-1-methyl-1-(4-methylphenyl)sulfonylurea
CID 15716436
N-(4-methylphenyl)sulfonylhexanehydrazide
CID 139038475
N-(4-methylphenyl)sulfonylhexanehydrazide
CID 102300698
methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
CID 134958732
N-butyl-2-[methoxy(methyl)amino]-2-(4-methylphenyl)acetamide
CID 11850181
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
(2R)-N-butyl-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetamide
CID 102010985
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea?
The IUPAC name of 3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea (CID 18368785) is 3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea is CCCCNC(=O)N(OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea?
The InChIKey is HKIQOUSUVUHTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-5-10-14-13(16)15(19-3)20(17,18)12-8-6-11(2)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,14,16).
What are the key properties of 3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea?
3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea has a molecular weight of 300.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 18368785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).