(3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid

C20H29NO6S2 — CID 130460929

IUPAC(3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCCN(S(=O)(=O)c2ccc(S(=O)(=O)CC3CCCCC3)cc2)C1
InChIInChI=1S/C20H29NO6S2/c1-20(19(22)23)12-5-13-21(15-20)29(26,27)18-10-8-17(9-11-18)28(24,25)14-16-6-3-2-4-7-16/h8-11,16H,2-7,12-15H2,1H3,(H,22,23)/t20-/m0/s1
InChIKeyLJEJMEBCLZZHDA-FQEVSTJZSA-N
MW443.59 g/mol
LogP2.92
Rot. Bonds6

About (3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid

(3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid (PubChem CID 130460929) has the molecular formula C20H29NO6S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid
PubChem CID130460929
Molecular FormulaC20H29NO6S2
Molecular Weight443.59 g/mol
Exact Mass443.14
IUPAC Name(3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCCN(S(=O)(=O)c2ccc(S(=O)(=O)CC3CCCCC3)cc2)C1
InChIInChI=1S/C20H29NO6S2/c1-20(19(22)23)12-5-13-21(15-20)29(26,27)18-10-8-17(9-11-18)28(24,25)14-16-6-3-2-4-7-16/h8-11,16H,2-7,12-15H2,1H3,(H,22,23)/t20-/m0/s1
InChIKeyLJEJMEBCLZZHDA-FQEVSTJZSA-N
XLogP2.92
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-3-carboxylic acid
CID 64987808
3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546
(3S)-N-benzyl-1-(4-cyclohexylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088348
(3R)-N-benzyl-1-(4-cyclohexylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088349
3-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 63135547
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 136533171
(3R)-1-(4-cyclohexylphenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95088178
1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117428
(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088364
3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55164804
3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid
CID 63247201
3-methyl-1-(1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149089

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid (CID 130460929) is (3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid is C[C@]1(C(=O)O)CCCN(S(=O)(=O)c2ccc(S(=O)(=O)CC3CCCCC3)cc2)C1.
What is the InChIKey of (3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid?
The InChIKey is LJEJMEBCLZZHDA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29NO6S2/c1-20(19(22)23)12-5-13-21(15-20)29(26,27)18-10-8-17(9-11-18)28(24,25)14-16-6-3-2-4-7-16/h8-11,16H,2-7,12-15H2,1H3,(H,22,23)/t20-/m0/s1.
What are the key properties of (3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid?
(3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid has a molecular weight of 443.59 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(cyclohexylmethylsulfonyl)phenyl]sulfonyl-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 130460929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).