1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea

C26H39N5O6S2 — CID 66869930

IUPAC1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
InChIInChI=1S/C14H21N3O3S.C12H18N2O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17;1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18);5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
InChIKeyUSQKTVHJZNKNCB-UHFFFAOYSA-N
MW581.76 g/mol
LogP3.56
Rot. Bonds8

About 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea

1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea (PubChem CID 66869930) has the molecular formula C26H39N5O6S2 and a molecular weight of 581.76 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea
PubChem CID66869930
Molecular FormulaC26H39N5O6S2
Molecular Weight581.76 g/mol
Exact Mass581.23
IUPAC Name1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
InChIInChI=1S/C14H21N3O3S.C12H18N2O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17;1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18);5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
InChIKeyUSQKTVHJZNKNCB-UHFFFAOYSA-N
XLogP3.56
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.76
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea (CID 66869930) is 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea?
The InChIKey is USQKTVHJZNKNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S.C12H18N2O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17;1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18);5-8H,3-4,9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea?
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea has a molecular weight of 581.76 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 66869930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).