(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

C15H18ClNO6S — CID 122105195

IUPAC(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c(Cl)c1
InChIInChI=1S/C15H18ClNO6S/c1-9-11(14(18)19)4-3-7-17(9)24(21,22)13-6-5-10(8-12(13)16)15(20)23-2/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,18,19)/t9-,11-/m0/s1
InChIKeyAJLKIFWYCSLTJH-ONGXEEELSA-N
MW375.83 g/mol
LogP2.00
Rot. Bonds4

About (2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105195) has the molecular formula C15H18ClNO6S and a molecular weight of 375.83 g/mol. Its IUPAC name is (2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122105195
Molecular FormulaC15H18ClNO6S
Molecular Weight375.83 g/mol
Exact Mass375.05
IUPAC Name(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c(Cl)c1
InChIInChI=1S/C15H18ClNO6S/c1-9-11(14(18)19)4-3-7-17(9)24(21,22)13-6-5-10(8-12(13)16)15(20)23-2/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,18,19)/t9-,11-/m0/s1
InChIKeyAJLKIFWYCSLTJH-ONGXEEELSA-N
XLogP2.00
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate
CID 120726046
1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104267
(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105470
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate
CID 119959200
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
(2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105357
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
(2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105411
(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105449
methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate
CID 119961224
(2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104707
(2R,3R)-1-(3-chlorothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104720

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122105195) is (2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is COC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c(Cl)c1.
What is the InChIKey of (2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is AJLKIFWYCSLTJH-ONGXEEELSA-N. The full InChI is InChI=1S/C15H18ClNO6S/c1-9-11(14(18)19)4-3-7-17(9)24(21,22)13-6-5-10(8-12(13)16)15(20)23-2/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,18,19)/t9-,11-/m0/s1.
What are the key properties of (2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 375.83 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).