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

C14H21N3O3S — CID 5503

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IUPAC1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
InChIInChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)
InChIKeyOUDSBRTVNLOZBN-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.77
Rot. Bonds3

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

1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea (PubChem CID 5503) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea
PubChem CID5503
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
InChIInChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)
InChIKeyOUDSBRTVNLOZBN-UHFFFAOYSA-N
XLogP1.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Gliclazide
CID 3475
1-((4-Methylphenyl)sulfonyl)azepane
CID 247211
N-[(3ar,6as)-Hexahydrocyclopenta[c]pyrrol-2(1h)-Ylcarbamoyl]-4-Methylbenzenesulfonamide
CID 667431
p-Toluenesulfonylsemicarbazide
CID 82602
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea
CID 931837
1-(Piperidyl)-3-(4-tolylsulfonyl)urea
CID 74045
4-Hydroxytolazamide
CID 53898758
Glidazamide
CID 219109
N-(azepan-1-yl)-4-methylbenzenesulfonamide
CID 280470
1-Butyl-3-[(4-methylphenyl)sulfonylamino]urea
CID 1757293
N-tosylazepane-1-carboxamide
CID 2374231
1-(Hexahydro-1H-azepin-1-yl)-3-(phenyl sulfonyl)urea
CID 15045

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea (CID 5503) is 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea?
The InChIKey is OUDSBRTVNLOZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18).
What are the key properties of 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea?
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea has a molecular weight of 311.41 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 5503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).