(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide

C23H30ClN3O5S — CID 10413475

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide
SMILESCC(C)(O)[C@@H](O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C23H30ClN3O5S/c1-23(2,30)21(28)18-12-26-20(13-25-18)27-22(29)16(10-14-6-4-5-7-14)15-8-9-19(17(24)11-15)33(3,31)32/h8-9,11-14,16,21,28,30H,4-7,10H2,1-3H3,(H,26,27,29)/t16-,21+/m1/s1
InChIKeyFKOMCYQVYFWGPV-IERDGZPVSA-N
MW496.03 g/mol
LogP3.64
Rot. Bonds8

About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide (PubChem CID 10413475) has the molecular formula C23H30ClN3O5S and a molecular weight of 496.03 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide
PubChem CID10413475
Molecular FormulaC23H30ClN3O5S
Molecular Weight496.03 g/mol
Exact Mass495.16
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide
SMILESCC(C)(O)[C@@H](O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C23H30ClN3O5S/c1-23(2,30)21(28)18-12-26-20(13-25-18)27-22(29)16(10-14-6-4-5-7-14)15-8-9-19(17(24)11-15)33(3,31)32/h8-9,11-14,16,21,28,30H,4-7,10H2,1-3H3,(H,26,27,29)/t16-,21+/m1/s1
InChIKeyFKOMCYQVYFWGPV-IERDGZPVSA-N
XLogP3.64
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide (CID 10413475) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide is CC(C)(O)[C@@H](O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide?
The InChIKey is FKOMCYQVYFWGPV-IERDGZPVSA-N. The full InChI is InChI=1S/C23H30ClN3O5S/c1-23(2,30)21(28)18-12-26-20(13-25-18)27-22(29)16(10-14-6-4-5-7-14)15-8-9-19(17(24)11-15)33(3,31)32/h8-9,11-14,16,21,28,30H,4-7,10H2,1-3H3,(H,26,27,29)/t16-,21+/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide has a molecular weight of 496.03 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 10413475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).