(3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide

C25H30ClN5O3S — CID 90926729

IUPAC(3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H]1CNC[C@@H](C(=O)NCC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C25H30ClN5O3S/c1-17-23(24(26)31(2)29-17)35(33,34)30-21-13-20(14-27-15-21)25(32)28-16-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-22,27,30H,13-16H2,1-2H3,(H,28,32)/t20-,21-/m0/s1
InChIKeyKHELEBNYXGKCAV-SFTDATJTSA-N
MW516.07 g/mol
LogP2.59
Rot. Bonds8

About (3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide

(3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide (PubChem CID 90926729) has the molecular formula C25H30ClN5O3S and a molecular weight of 516.07 g/mol. Its IUPAC name is (3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
PubChem CID90926729
Molecular FormulaC25H30ClN5O3S
Molecular Weight516.07 g/mol
Exact Mass515.18
IUPAC Name(3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H]1CNC[C@@H](C(=O)NCC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C25H30ClN5O3S/c1-17-23(24(26)31(2)29-17)35(33,34)30-21-13-20(14-27-15-21)25(32)28-16-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-22,27,30H,13-16H2,1-2H3,(H,28,32)/t20-,21-/m0/s1
InChIKeyKHELEBNYXGKCAV-SFTDATJTSA-N
XLogP2.59
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.07
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide?
The IUPAC name of (3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide (CID 90926729) is (3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide is Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H]1CNC[C@@H](C(=O)NCC(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide?
The InChIKey is KHELEBNYXGKCAV-SFTDATJTSA-N. The full InChI is InChI=1S/C25H30ClN5O3S/c1-17-23(24(26)31(2)29-17)35(33,34)30-21-13-20(14-27-15-21)25(32)28-16-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-22,27,30H,13-16H2,1-2H3,(H,28,32)/t20-,21-/m0/s1.
What are the key properties of (3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide?
(3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide has a molecular weight of 516.07 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 90926729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).