3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline

C14H22N2O2S2 — CID 107452671

IUPAC3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline
SMILESCC1(C)CCN(S(=O)(=O)Cc2cccc(N)c2)CCS1
InChIInChI=1S/C14H22N2O2S2/c1-14(2)6-7-16(8-9-19-14)20(17,18)11-12-4-3-5-13(15)10-12/h3-5,10H,6-9,11,15H2,1-2H3
InChIKeyGWTGBBPKFBYYFQ-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.32
Rot. Bonds3

About 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline (PubChem CID 107452671) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline
PubChem CID107452671
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline
SMILESCC1(C)CCN(S(=O)(=O)Cc2cccc(N)c2)CCS1
InChIInChI=1S/C14H22N2O2S2/c1-14(2)6-7-16(8-9-19-14)20(17,18)11-12-4-3-5-13(15)10-12/h3-5,10H,6-9,11,15H2,1-2H3
InChIKeyGWTGBBPKFBYYFQ-UHFFFAOYSA-N
XLogP2.32
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.32
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

3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline
CID 43255651
3-(morpholin-4-ylsulfonylmethyl)aniline
CID 43255619
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline
CID 107452627
4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline
CID 107452644
1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 107460054
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline
CID 107452666
1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol
CID 114677570
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile
CID 107271376
3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline
CID 106585690
4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107458002
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
CID 107459905
[1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120777272

Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline?
The IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline (CID 107452671) is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline.
What is the SMILES notation for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline?
The canonical SMILES for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline is CC1(C)CCN(S(=O)(=O)Cc2cccc(N)c2)CCS1.
What is the InChIKey of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline?
The InChIKey is GWTGBBPKFBYYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-14(2)6-7-16(8-9-19-14)20(17,18)11-12-4-3-5-13(15)10-12/h3-5,10H,6-9,11,15H2,1-2H3.
What are the key properties of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline?
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline has a molecular weight of 314.48 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline is sourced from PubChem (CID 107452671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).