(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine

C11H17BrN2O2S2 — CID 124517202

IUPAC(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine
SMILESCN[C@H]1CCCN(S(=O)(=O)c2cc(Br)sc2C)C1
InChIInChI=1S/C11H17BrN2O2S2/c1-8-10(6-11(12)17-8)18(15,16)14-5-3-4-9(7-14)13-2/h6,9,13H,3-5,7H2,1-2H3/t9-/m0/s1
InChIKeyMSIWXWCTOIBVHK-VIFPVBQESA-N
MW353.31 g/mol
LogP2.19
Rot. Bonds3

About (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine

(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine (PubChem CID 124517202) has the molecular formula C11H17BrN2O2S2 and a molecular weight of 353.31 g/mol. Its IUPAC name is (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine
PubChem CID124517202
Molecular FormulaC11H17BrN2O2S2
Molecular Weight353.31 g/mol
Exact Mass351.99
IUPAC Name(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine
SMILESCN[C@H]1CCCN(S(=O)(=O)c2cc(Br)sc2C)C1
InChIInChI=1S/C11H17BrN2O2S2/c1-8-10(6-11(12)17-8)18(15,16)14-5-3-4-9(7-14)13-2/h6,9,13H,3-5,7H2,1-2H3/t9-/m0/s1
InChIKeyMSIWXWCTOIBVHK-VIFPVBQESA-N
XLogP2.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-chlorothiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine
CID 120715299
1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124517199
1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960931
4-bromo-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidine
CID 80672715
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 124517195
(3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 94475946
1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574930
1-(2-fluoro-5-methylphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62535415
1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120714828
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 119987415
1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715241
2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81096789

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine?
The IUPAC name of (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine (CID 124517202) is (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine.
What is the SMILES notation for (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine?
The canonical SMILES for (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine is CN[C@H]1CCCN(S(=O)(=O)c2cc(Br)sc2C)C1.
What is the InChIKey of (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine?
The InChIKey is MSIWXWCTOIBVHK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17BrN2O2S2/c1-8-10(6-11(12)17-8)18(15,16)14-5-3-4-9(7-14)13-2/h6,9,13H,3-5,7H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine?
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine has a molecular weight of 353.31 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine is sourced from PubChem (CID 124517202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).