methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate

C16H21ClN2O3S — CID 97274178

IUPACmethyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCC[C@H](CSC)C2)cc1Cl
InChIInChI=1S/C16H21ClN2O3S/c1-22-15(20)13-6-5-12(8-14(13)17)18-16(21)19-7-3-4-11(9-19)10-23-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyFNHZOLRGXWXAEZ-NSHDSACASA-N
MW356.88 g/mol
LogP3.73
Rot. Bonds4

About methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate

methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate (PubChem CID 97274178) has the molecular formula C16H21ClN2O3S and a molecular weight of 356.88 g/mol. Its IUPAC name is methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
PubChem CID97274178
Molecular FormulaC16H21ClN2O3S
Molecular Weight356.88 g/mol
Exact Mass356.10
IUPAC Namemethyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCC[C@H](CSC)C2)cc1Cl
InChIInChI=1S/C16H21ClN2O3S/c1-22-15(20)13-6-5-12(8-14(13)17)18-16(21)19-7-3-4-11(9-19)10-23-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyFNHZOLRGXWXAEZ-NSHDSACASA-N
XLogP3.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate
CID 118786767
methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 72889185
N-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxamide
CID 62356957
N-(3-chloro-4-cyanophenyl)-3-ethylpiperidine-1-carboxamide
CID 47197599
methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate
CID 97433884
N-(3-chloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111442952
2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid
CID 119178936
(3R)-N-(3,4-dichlorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 40973267
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 9120034
3-ethyl-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 47177019
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
(3R)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 96530938

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate (CID 97274178) is methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCC[C@H](CSC)C2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate?
The InChIKey is FNHZOLRGXWXAEZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H21ClN2O3S/c1-22-15(20)13-6-5-12(8-14(13)17)18-16(21)19-7-3-4-11(9-19)10-23-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,21)/t11-/m0/s1.
What are the key properties of methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate?
methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate has a molecular weight of 356.88 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 97274178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).