2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline

C12H18N2O2S2 — CID 61419001

IUPAC2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
SMILESCc1ccc(S(=O)(=O)N2CCCSCC2)cc1N
InChIInChI=1S/C12H18N2O2S2/c1-10-3-4-11(9-12(10)13)18(15,16)14-5-2-7-17-8-6-14/h3-4,9H,2,5-8,13H2,1H3
InChIKeyCCSTWBZVYQGZPJ-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.70
Rot. Bonds2

About 2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline

2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline (PubChem CID 61419001) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline.

Molecular Properties

Compound Name2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
PubChem CID61419001
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
SMILESCc1ccc(S(=O)(=O)N2CCCSCC2)cc1N
InChIInChI=1S/C12H18N2O2S2/c1-10-3-4-11(9-12(10)13)18(15,16)14-5-2-7-17-8-6-14/h3-4,9H,2,5-8,13H2,1H3
InChIKeyCCSTWBZVYQGZPJ-UHFFFAOYSA-N
XLogP1.70
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61418861
2-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 54977271
4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylthiomorpholine
CID 52821226
2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
CID 43584968
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576
3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419116
4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane
CID 86992430
4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 107091043
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 86992431
2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62987939
4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide
CID 61419371

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline?
The IUPAC name of 2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline (CID 61419001) is 2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline.
What is the SMILES notation for 2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline?
The canonical SMILES for 2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline is Cc1ccc(S(=O)(=O)N2CCCSCC2)cc1N.
What is the InChIKey of 2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline?
The InChIKey is CCSTWBZVYQGZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-10-3-4-11(9-12(10)13)18(15,16)14-5-2-7-17-8-6-14/h3-4,9H,2,5-8,13H2,1H3.
What are the key properties of 2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline?
2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline has a molecular weight of 286.42 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline is sourced from PubChem (CID 61419001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).