1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine

C13H19FN2O2S2 — CID 79189769

IUPAC1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(S(=O)(=O)N2CCCSCC2)c(F)c1
InChIInChI=1S/C13H19FN2O2S2/c1-15-10-11-3-4-13(12(14)9-11)20(17,18)16-5-2-7-19-8-6-16/h3-4,9,15H,2,5-8,10H2,1H3
InChIKeyCDTOWCWKVJIRFQ-UHFFFAOYSA-N
MW318.44 g/mol
LogP1.67
Rot. Bonds4

About 1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine

1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine (PubChem CID 79189769) has the molecular formula C13H19FN2O2S2 and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
PubChem CID79189769
Molecular FormulaC13H19FN2O2S2
Molecular Weight318.44 g/mol
Exact Mass318.09
IUPAC Name1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(S(=O)(=O)N2CCCSCC2)c(F)c1
InChIInChI=1S/C13H19FN2O2S2/c1-15-10-11-3-4-13(12(14)9-11)20(17,18)16-5-2-7-19-8-6-16/h3-4,9,15H,2,5-8,10H2,1H3
InChIKeyCDTOWCWKVJIRFQ-UHFFFAOYSA-N
XLogP1.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)-N-methylmethanamine
CID 79187601
1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine
CID 79178993
N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine
CID 105119204
1-[4-(2-ethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine
CID 79179008
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 86992431
3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
CID 104654542
1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
CID 105121814
2-fluoro-4-(methylaminomethyl)-N-(1-methylcyclohexyl)benzenesulfonamide
CID 79179658
2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79190978
4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419326
2-fluoro-4-(methylaminomethyl)-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 106016517
2-fluoro-N-[(1-methoxycyclobutyl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106091008

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine (CID 79189769) is 1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine is CNCc1ccc(S(=O)(=O)N2CCCSCC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine?
The InChIKey is CDTOWCWKVJIRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S2/c1-15-10-11-3-4-13(12(14)9-11)20(17,18)16-5-2-7-19-8-6-16/h3-4,9,15H,2,5-8,10H2,1H3.
What are the key properties of 1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine?
1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine has a molecular weight of 318.44 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 79189769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).