(2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide

C16H20Cl2N2O4S — CID 95649557

IUPAC(2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide
SMILESC[C@H](C(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C16H20Cl2N2O4S/c1-10(25(2,23)24)16(22)20-8-4-3-5-14(20)15(21)19-11-6-7-12(17)13(18)9-11/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,19,21)/t10-,14+/m1/s1
InChIKeySPEKDUVULOSRPX-YGRLFVJLSA-N
MW407.32 g/mol
LogP2.75
Rot. Bonds4

About (2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide

(2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide (PubChem CID 95649557) has the molecular formula C16H20Cl2N2O4S and a molecular weight of 407.32 g/mol. Its IUPAC name is (2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide
PubChem CID95649557
Molecular FormulaC16H20Cl2N2O4S
Molecular Weight407.32 g/mol
Exact Mass406.05
IUPAC Name(2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide
SMILESC[C@H](C(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C16H20Cl2N2O4S/c1-10(25(2,23)24)16(22)20-8-4-3-5-14(20)15(21)19-11-6-7-12(17)13(18)9-11/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,19,21)/t10-,14+/m1/s1
InChIKeySPEKDUVULOSRPX-YGRLFVJLSA-N
XLogP2.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide (CID 95649557) is (2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide is C[C@H](C(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide?
The InChIKey is SPEKDUVULOSRPX-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H20Cl2N2O4S/c1-10(25(2,23)24)16(22)20-8-4-3-5-14(20)15(21)19-11-6-7-12(17)13(18)9-11/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,19,21)/t10-,14+/m1/s1.
What are the key properties of (2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide?
(2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide has a molecular weight of 407.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 95649557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).