2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide

C13H20N2O3S — CID 65077103

IUPAC2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide
SMILESCc1ccc(NC2CCCOCC2)cc1S(N)(=O)=O
InChIInChI=1S/C13H20N2O3S/c1-10-4-5-12(9-13(10)19(14,16)17)15-11-3-2-7-18-8-6-11/h4-5,9,11,15H,2-3,6-8H2,1H3,(H2,14,16,17)
InChIKeyAGYJKTQCRJOBDP-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.62
Rot. Bonds3

About 2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide

2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide (PubChem CID 65077103) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide
PubChem CID65077103
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide
SMILESCc1ccc(NC2CCCOCC2)cc1S(N)(=O)=O
InChIInChI=1S/C13H20N2O3S/c1-10-4-5-12(9-13(10)19(14,16)17)15-11-3-2-7-18-8-6-11/h4-5,9,11,15H,2-3,6-8H2,1H3,(H2,14,16,17)
InChIKeyAGYJKTQCRJOBDP-UHFFFAOYSA-N
XLogP1.62
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(cyclopentylamino)-2-methylbenzenesulfonamide
CID 28653417
N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine
CID 65081917
5-(cyclopentylamino)-N,2-dimethylbenzenesulfonamide
CID 43717500
5-(cycloheptylamino)-N,2-dimethylbenzenesulfonamide
CID 43717499
N-[2-methyl-4-(oxan-4-ylamino)phenyl]methanesulfonamide
CID 43741204
2-methyl-5-(pyrrolidin-3-ylamino)benzenesulfonamide
CID 79724380
N-(4-ethylsulfonylphenyl)oxepan-4-amine
CID 65082034
(4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine
CID 124512282
2-methyl-5-(oxolan-3-ylmethylamino)benzenesulfonamide
CID 43203352
N-(3,5-dimethylphenyl)oxepan-4-amine
CID 65076882
2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide
CID 43767957
2-amino-N-(4-methyl-3-sulfamoylphenyl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120784349

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide?
The IUPAC name of 2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide (CID 65077103) is 2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide?
The canonical SMILES for 2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide is Cc1ccc(NC2CCCOCC2)cc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide?
The InChIKey is AGYJKTQCRJOBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10-4-5-12(9-13(10)19(14,16)17)15-11-3-2-7-18-8-6-11/h4-5,9,11,15H,2-3,6-8H2,1H3,(H2,14,16,17).
What are the key properties of 2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide?
2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide has a molecular weight of 284.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 65077103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).