4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide

C15H25N3O2S — CID 82902880

IUPAC4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide
SMILESCC1CCCCCN1c1cc(S(=O)(=O)N(C)C)ccc1N
InChIInChI=1S/C15H25N3O2S/c1-12-7-5-4-6-10-18(12)15-11-13(8-9-14(15)16)21(19,20)17(2)3/h8-9,11-12H,4-7,10,16H2,1-3H3
InChIKeyUTDMYCAYIDXCME-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.29
Rot. Bonds3

About 4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide

4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide (PubChem CID 82902880) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide
PubChem CID82902880
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide
SMILESCC1CCCCCN1c1cc(S(=O)(=O)N(C)C)ccc1N
InChIInChI=1S/C15H25N3O2S/c1-12-7-5-4-6-10-18(12)15-11-13(8-9-14(15)16)21(19,20)17(2)3/h8-9,11-12H,4-7,10,16H2,1-3H3
InChIKeyUTDMYCAYIDXCME-UHFFFAOYSA-N
XLogP2.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide?
The IUPAC name of 4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide (CID 82902880) is 4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide is CC1CCCCCN1c1cc(S(=O)(=O)N(C)C)ccc1N.
What is the InChIKey of 4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide?
The InChIKey is UTDMYCAYIDXCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-12-7-5-4-6-10-18(12)15-11-13(8-9-14(15)16)21(19,20)17(2)3/h8-9,11-12H,4-7,10,16H2,1-3H3.
What are the key properties of 4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide?
4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide has a molecular weight of 311.45 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide is sourced from PubChem (CID 82902880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).