1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine

C12H19BrN2O2S2 — CID 124517199

IUPAC1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CCCN(S(=O)(=O)c2cc(Br)sc2C)C1
InChIInChI=1S/C12H19BrN2O2S2/c1-9-11(6-12(13)18-9)19(16,17)15-5-3-4-10(8-15)7-14-2/h6,10,14H,3-5,7-8H2,1-2H3/t10-/m0/s1
InChIKeyZDCAFSNKHTZQCO-JTQLQIEISA-N
MW367.33 g/mol
LogP2.44
Rot. Bonds4

About 1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine

1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine (PubChem CID 124517199) has the molecular formula C12H19BrN2O2S2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
PubChem CID124517199
Molecular FormulaC12H19BrN2O2S2
Molecular Weight367.33 g/mol
Exact Mass366.01
IUPAC Name1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CCCN(S(=O)(=O)c2cc(Br)sc2C)C1
InChIInChI=1S/C12H19BrN2O2S2/c1-9-11(6-12(13)18-9)19(16,17)15-5-3-4-10(8-15)7-14-2/h6,10,14H,3-5,7-8H2,1-2H3/t10-/m0/s1
InChIKeyZDCAFSNKHTZQCO-JTQLQIEISA-N
XLogP2.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960931
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine
CID 124517202
1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960918
1-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 81320268
1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574930
1-[1-(2-bromophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61203801
1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124686441
1-[1-(2,5-dibromothiophen-3-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 63248513
1-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61206042
1-[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961088
N-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119961271
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 119987415

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine (CID 124517199) is 1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine is CNC[C@@H]1CCCN(S(=O)(=O)c2cc(Br)sc2C)C1.
What is the InChIKey of 1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The InChIKey is ZDCAFSNKHTZQCO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19BrN2O2S2/c1-9-11(6-12(13)18-9)19(16,17)15-5-3-4-10(8-15)7-14-2/h6,10,14H,3-5,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine has a molecular weight of 367.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 124517199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).