3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline

C13H20N2O2S2 — CID 61419116

IUPAC3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
SMILESCc1cc(N)cc(S(=O)(=O)N2CCCSCC2)c1C
InChIInChI=1S/C13H20N2O2S2/c1-10-8-12(14)9-13(11(10)2)19(16,17)15-4-3-6-18-7-5-15/h8-9H,3-7,14H2,1-2H3
InChIKeyASETUICFMNPQNX-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.01
Rot. Bonds2

About 3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline

3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline (PubChem CID 61419116) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline.

Molecular Properties

Compound Name3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
PubChem CID61419116
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
SMILESCc1cc(N)cc(S(=O)(=O)N2CCCSCC2)c1C
InChIInChI=1S/C13H20N2O2S2/c1-10-8-12(14)9-13(11(10)2)19(16,17)15-4-3-6-18-7-5-15/h8-9H,3-7,14H2,1-2H3
InChIKeyASETUICFMNPQNX-UHFFFAOYSA-N
XLogP2.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.01
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-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 86992431
1-(5-amino-2,3-dimethylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 43585667
2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419001
4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline
CID 80646540
1-(5-amino-2,3-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81096527
3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline
CID 28546952
[1-(5-amino-2,3-dimethylphenyl)sulfonylpiperidin-4-yl]methanol
CID 43133136
4-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61418861
3-(4-ethyl-4-methylpiperidin-1-yl)sulfonyl-4,5-dimethylaniline
CID 63157152
1-(5-amino-2,3-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 29050686
4-(1,4-thiazepan-4-ylsulfonyl)-1H-pyrazol-5-amine
CID 61419062
4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419326

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline?
The IUPAC name of 3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline (CID 61419116) is 3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline.
What is the SMILES notation for 3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline?
The canonical SMILES for 3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline is Cc1cc(N)cc(S(=O)(=O)N2CCCSCC2)c1C.
What is the InChIKey of 3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline?
The InChIKey is ASETUICFMNPQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-10-8-12(14)9-13(11(10)2)19(16,17)15-4-3-6-18-7-5-15/h8-9H,3-7,14H2,1-2H3.
What are the key properties of 3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline?
3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline has a molecular weight of 300.45 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline is sourced from PubChem (CID 61419116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).