(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one

C24H33ClN4O4S — CID 57394688

IUPAC(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCCC[C@H](N3CCCC3)C2)c(C)cc1Cl
InChIInChI=1S/C24H33ClN4O4S/c1-17-14-22(18(2)13-20(17)25)34(32,33)29-12-8-26-24(31)21(29)15-23(30)28-11-4-3-7-19(16-28)27-9-5-6-10-27/h8,12-14,19,21H,3-7,9-11,15-16H2,1-2H3,(H,26,31)/t19-,21+/m0/s1
InChIKeyCSCBVXMNZUGHNW-PZJWPPBQSA-N
MW509.07 g/mol
LogP2.78
Rot. Bonds5

About (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one

(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one (PubChem CID 57394688) has the molecular formula C24H33ClN4O4S and a molecular weight of 509.07 g/mol. Its IUPAC name is (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one
PubChem CID57394688
Molecular FormulaC24H33ClN4O4S
Molecular Weight509.07 g/mol
Exact Mass508.19
IUPAC Name(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCCC[C@H](N3CCCC3)C2)c(C)cc1Cl
InChIInChI=1S/C24H33ClN4O4S/c1-17-14-22(18(2)13-20(17)25)34(32,33)29-12-8-26-24(31)21(29)15-23(30)28-11-4-3-7-19(16-28)27-9-5-6-10-27/h8,12-14,19,21H,3-7,9-11,15-16H2,1-2H3,(H,26,31)/t19-,21+/m0/s1
InChIKeyCSCBVXMNZUGHNW-PZJWPPBQSA-N
XLogP2.78
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.07
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
The IUPAC name of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one (CID 57394688) is (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one.
What is the SMILES notation for (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
The canonical SMILES for (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one is Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCCC[C@H](N3CCCC3)C2)c(C)cc1Cl.
What is the InChIKey of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
The InChIKey is CSCBVXMNZUGHNW-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H33ClN4O4S/c1-17-14-22(18(2)13-20(17)25)34(32,33)29-12-8-26-24(31)21(29)15-23(30)28-11-4-3-7-19(16-28)27-9-5-6-10-27/h8,12-14,19,21H,3-7,9-11,15-16H2,1-2H3,(H,26,31)/t19-,21+/m0/s1.
What are the key properties of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one has a molecular weight of 509.07 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 57394688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).