(2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide

C16H21N3O3S — CID 99841181

IUPAC(2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
SMILESCC(C)n1nccc1NC(=O)[C@H](C)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H21N3O3S/c1-12(2)19-15(9-10-17-19)18-16(20)13(3)23(21,22)11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyMIOGRRHETLMBAM-ZDUSSCGKSA-N
MW335.43 g/mol
LogP2.41
Rot. Bonds6

About (2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide

(2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide (PubChem CID 99841181) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
PubChem CID99841181
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
SMILESCC(C)n1nccc1NC(=O)[C@H](C)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H21N3O3S/c1-12(2)19-15(9-10-17-19)18-16(20)13(3)23(21,22)11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyMIOGRRHETLMBAM-ZDUSSCGKSA-N
XLogP2.41
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
The IUPAC name of (2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide (CID 99841181) is (2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
The canonical SMILES for (2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide is CC(C)n1nccc1NC(=O)[C@H](C)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
The InChIKey is MIOGRRHETLMBAM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12(2)19-15(9-10-17-19)18-16(20)13(3)23(21,22)11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,18,20)/t13-/m0/s1.
What are the key properties of (2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
(2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide has a molecular weight of 335.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide is sourced from PubChem (CID 99841181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).