2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide

C23H31ClN4O4S — CID 68944958

IUPAC2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC2CCCN(C3CC3)CC2)c(C)cc1Cl
InChIInChI=1S/C23H31ClN4O4S/c1-15-13-21(16(2)12-19(15)24)33(31,32)28-11-8-25-23(30)20(28)14-22(29)26-17-4-3-9-27(10-7-17)18-5-6-18/h8,11-13,17-18,20H,3-7,9-10,14H2,1-2H3,(H,25,30)(H,26,29)/t17?,20-/m1/s1
InChIKeyKVIQSNZHPZWTRH-UUSAFJCLSA-N
MW495.05 g/mol
LogP2.44
Rot. Bonds6

About 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide

2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide (PubChem CID 68944958) has the molecular formula C23H31ClN4O4S and a molecular weight of 495.05 g/mol. Its IUPAC name is 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide.

Molecular Properties

Compound Name2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide
PubChem CID68944958
Molecular FormulaC23H31ClN4O4S
Molecular Weight495.05 g/mol
Exact Mass494.18
IUPAC Name2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC2CCCN(C3CC3)CC2)c(C)cc1Cl
InChIInChI=1S/C23H31ClN4O4S/c1-15-13-21(16(2)12-19(15)24)33(31,32)28-11-8-25-23(30)20(28)14-22(29)26-17-4-3-9-27(10-7-17)18-5-6-18/h8,11-13,17-18,20H,3-7,9-10,14H2,1-2H3,(H,25,30)(H,26,29)/t17?,20-/m1/s1
InChIKeyKVIQSNZHPZWTRH-UUSAFJCLSA-N
XLogP2.44
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide?
The IUPAC name of 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide (CID 68944958) is 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide.
What is the SMILES notation for 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide?
The canonical SMILES for 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide is Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC2CCCN(C3CC3)CC2)c(C)cc1Cl.
What is the InChIKey of 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide?
The InChIKey is KVIQSNZHPZWTRH-UUSAFJCLSA-N. The full InChI is InChI=1S/C23H31ClN4O4S/c1-15-13-21(16(2)12-19(15)24)33(31,32)28-11-8-25-23(30)20(28)14-22(29)26-17-4-3-9-27(10-7-17)18-5-6-18/h8,11-13,17-18,20H,3-7,9-10,14H2,1-2H3,(H,25,30)(H,26,29)/t17?,20-/m1/s1.
What are the key properties of 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide?
2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide has a molecular weight of 495.05 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide is sourced from PubChem (CID 68944958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).