3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide

C15H25N3O2S — CID 65070560

IUPAC3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)cc(NC2CCCN(C)CC2)c1C
InChIInChI=1S/C15H25N3O2S/c1-11-9-14(21(16,19)20)10-15(12(11)2)17-13-5-4-7-18(3)8-6-13/h9-10,13,17H,4-8H2,1-3H3,(H2,16,19,20)
InChIKeyAZUURMJSMAUBDE-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.85
Rot. Bonds3

About 3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide

3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide (PubChem CID 65070560) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide
PubChem CID65070560
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)cc(NC2CCCN(C)CC2)c1C
InChIInChI=1S/C15H25N3O2S/c1-11-9-14(21(16,19)20)10-15(12(11)2)17-13-5-4-7-18(3)8-6-13/h9-10,13,17H,4-8H2,1-3H3,(H2,16,19,20)
InChIKeyAZUURMJSMAUBDE-UHFFFAOYSA-N
XLogP1.85
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide (CID 65070560) is 3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide is Cc1cc(S(N)(=O)=O)cc(NC2CCCN(C)CC2)c1C.
What is the InChIKey of 3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide?
The InChIKey is AZUURMJSMAUBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-11-9-14(21(16,19)20)10-15(12(11)2)17-13-5-4-7-18(3)8-6-13/h9-10,13,17H,4-8H2,1-3H3,(H2,16,19,20).
What are the key properties of 3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide?
3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide has a molecular weight of 311.45 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 65070560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).