4-(1,4-thiazepan-4-ylsulfonyl)aniline

C11H16N2O2S2 — CID 61418861

IUPAC4-(1,4-thiazepan-4-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)N2CCCSCC2)cc1
InChIInChI=1S/C11H16N2O2S2/c12-10-2-4-11(5-3-10)17(14,15)13-6-1-8-16-9-7-13/h2-5H,1,6-9,12H2
InChIKeyFNOFSEMSBWYVMC-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.40
Rot. Bonds2

About 4-(1,4-thiazepan-4-ylsulfonyl)aniline

4-(1,4-thiazepan-4-ylsulfonyl)aniline (PubChem CID 61418861) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-(1,4-thiazepan-4-ylsulfonyl)aniline.

Molecular Properties

Compound Name4-(1,4-thiazepan-4-ylsulfonyl)aniline
PubChem CID61418861
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name4-(1,4-thiazepan-4-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)N2CCCSCC2)cc1
InChIInChI=1S/C11H16N2O2S2/c12-10-2-4-11(5-3-10)17(14,15)13-6-1-8-16-9-7-13/h2-5H,1,6-9,12H2
InChIKeyFNOFSEMSBWYVMC-UHFFFAOYSA-N
XLogP1.40
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane
CID 86992430
4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide
CID 61419371
2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419001
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
CID 61073207
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 107091043
4-(4-cyclohexylphenyl)sulfonylthiomorpholine
CID 171989503
3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419116
4-(4,4-dimethylpiperidin-1-yl)sulfonylaniline
CID 62935826
4-thiomorpholin-4-ylsulfonylpyridin-2-amine
CID 62145270
4-(1,4-thiazepan-4-ylsulfonyl)-1H-pyrazol-5-amine
CID 61419062

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-thiazepan-4-ylsulfonyl)aniline?
The IUPAC name of 4-(1,4-thiazepan-4-ylsulfonyl)aniline (CID 61418861) is 4-(1,4-thiazepan-4-ylsulfonyl)aniline.
What is the SMILES notation for 4-(1,4-thiazepan-4-ylsulfonyl)aniline?
The canonical SMILES for 4-(1,4-thiazepan-4-ylsulfonyl)aniline is Nc1ccc(S(=O)(=O)N2CCCSCC2)cc1.
What is the InChIKey of 4-(1,4-thiazepan-4-ylsulfonyl)aniline?
The InChIKey is FNOFSEMSBWYVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c12-10-2-4-11(5-3-10)17(14,15)13-6-1-8-16-9-7-13/h2-5H,1,6-9,12H2.
What are the key properties of 4-(1,4-thiazepan-4-ylsulfonyl)aniline?
4-(1,4-thiazepan-4-ylsulfonyl)aniline has a molecular weight of 272.39 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-thiazepan-4-ylsulfonyl)aniline is sourced from PubChem (CID 61418861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).