(3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid

C12H16ClNO4S2 — CID 166290702

IUPAC(3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCc1sc(Cl)cc1S(=O)(=O)N1C[C@@H](C(=O)O)CC[C@H]1C
InChIInChI=1S/C12H16ClNO4S2/c1-7-3-4-9(12(15)16)6-14(7)20(17,18)10-5-11(13)19-8(10)2/h5,7,9H,3-4,6H2,1-2H3,(H,15,16)/t7-,9+/m1/s1
InChIKeyINVHTJOAQIGELE-APPZFPTMSA-N
MW337.85 g/mol
LogP2.58
Rot. Bonds3

About (3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid

(3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid (PubChem CID 166290702) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is (3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
PubChem CID166290702
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Name(3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCc1sc(Cl)cc1S(=O)(=O)N1C[C@@H](C(=O)O)CC[C@H]1C
InChIInChI=1S/C12H16ClNO4S2/c1-7-3-4-9(12(15)16)6-14(7)20(17,18)10-5-11(13)19-8(10)2/h5,7,9H,3-4,6H2,1-2H3,(H,15,16)/t7-,9+/m1/s1
InChIKeyINVHTJOAQIGELE-APPZFPTMSA-N
XLogP2.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104414
1-(5-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104589
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104317
6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122083292
1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083294
1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083324
1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104267
6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122104356
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083255
1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104307
1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104583
1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104308

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid (CID 166290702) is (3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid is Cc1sc(Cl)cc1S(=O)(=O)N1C[C@@H](C(=O)O)CC[C@H]1C.
What is the InChIKey of (3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The InChIKey is INVHTJOAQIGELE-APPZFPTMSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-7-3-4-9(12(15)16)6-14(7)20(17,18)10-5-11(13)19-8(10)2/h5,7,9H,3-4,6H2,1-2H3,(H,15,16)/t7-,9+/m1/s1.
What are the key properties of (3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
(3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid has a molecular weight of 337.85 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 166290702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).