2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide

C23H30ClN3O4S — CID 10345068

IUPAC2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide
SMILESCC(C)C(O)c1cnc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C23H30ClN3O4S/c1-14(2)22(28)19-12-26-21(13-25-19)27-23(29)17(10-15-6-4-5-7-15)16-8-9-20(18(24)11-16)32(3,30)31/h8-9,11-15,17,22,28H,4-7,10H2,1-3H3,(H,26,27,29)
InChIKeyALRUAKYXLTVWEZ-UHFFFAOYSA-N
MW480.03 g/mol
LogP4.53
Rot. Bonds8

About 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide

2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide (PubChem CID 10345068) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide
PubChem CID10345068
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide
SMILESCC(C)C(O)c1cnc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C23H30ClN3O4S/c1-14(2)22(28)19-12-26-21(13-25-19)27-23(29)17(10-15-6-4-5-7-15)16-8-9-20(18(24)11-16)32(3,30)31/h8-9,11-15,17,22,28H,4-7,10H2,1-3H3,(H,26,27,29)
InChIKeyALRUAKYXLTVWEZ-UHFFFAOYSA-N
XLogP4.53
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide?
The IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide (CID 10345068) is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide.
What is the SMILES notation for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide?
The canonical SMILES for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide is CC(C)C(O)c1cnc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1.
What is the InChIKey of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide?
The InChIKey is ALRUAKYXLTVWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-14(2)22(28)19-12-26-21(13-25-19)27-23(29)17(10-15-6-4-5-7-15)16-8-9-20(18(24)11-16)32(3,30)31/h8-9,11-15,17,22,28H,4-7,10H2,1-3H3,(H,26,27,29).
What are the key properties of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide?
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide has a molecular weight of 480.03 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide is sourced from PubChem (CID 10345068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).