(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide

C21H28ClN3O4S — CID 67192146

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide
SMILESC[C@H](O)Cn1ccc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1
InChIInChI=1S/C21H28ClN3O4S/c1-14(26)13-25-10-9-20(24-25)23-21(27)17(11-15-5-3-4-6-15)16-7-8-19(18(22)12-16)30(2,28)29/h7-10,12,14-15,17,26H,3-6,11,13H2,1-2H3,(H,23,24,27)/t14-,17+/m0/s1
InChIKeyMBKOQMDIHGLGDP-WMLDXEAASA-N
MW453.99 g/mol
LogP3.62
Rot. Bonds8

About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide (PubChem CID 67192146) has the molecular formula C21H28ClN3O4S and a molecular weight of 453.99 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide
PubChem CID67192146
Molecular FormulaC21H28ClN3O4S
Molecular Weight453.99 g/mol
Exact Mass453.15
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide
SMILESC[C@H](O)Cn1ccc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1
InChIInChI=1S/C21H28ClN3O4S/c1-14(26)13-25-10-9-20(24-25)23-21(27)17(11-15-5-3-4-6-15)16-7-8-19(18(22)12-16)30(2,28)29/h7-10,12,14-15,17,26H,3-6,11,13H2,1-2H3,(H,23,24,27)/t14-,17+/m0/s1
InChIKeyMBKOQMDIHGLGDP-WMLDXEAASA-N
XLogP3.62
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide (CID 67192146) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide is C[C@H](O)Cn1ccc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide?
The InChIKey is MBKOQMDIHGLGDP-WMLDXEAASA-N. The full InChI is InChI=1S/C21H28ClN3O4S/c1-14(26)13-25-10-9-20(24-25)23-21(27)17(11-15-5-3-4-6-15)16-7-8-19(18(22)12-16)30(2,28)29/h7-10,12,14-15,17,26H,3-6,11,13H2,1-2H3,(H,23,24,27)/t14-,17+/m0/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide has a molecular weight of 453.99 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 67192146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).