2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C30H37ClN4O4S — CID 68679788

IUPAC2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC4CCCC4)ccc32)c(C)cc1Cl
InChIInChI=1S/C30H37ClN4O4S/c1-19-15-28(20(2)14-25(19)31)40(38,39)35-13-12-32-30(37)27(35)17-29(36)34-26-9-5-6-22-16-21(10-11-24(22)26)18-33-23-7-3-4-8-23/h10-16,23,26-27,33H,3-9,17-18H2,1-2H3,(H,32,37)(H,34,36)/t26-,27-/m1/s1
InChIKeyCUTQJSURSTVNEW-KAYWLYCHSA-N
MW585.17 g/mol
LogP4.53
Rot. Bonds8

About 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 68679788) has the molecular formula C30H37ClN4O4S and a molecular weight of 585.17 g/mol. Its IUPAC name is 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID68679788
Molecular FormulaC30H37ClN4O4S
Molecular Weight585.17 g/mol
Exact Mass584.22
IUPAC Name2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC4CCCC4)ccc32)c(C)cc1Cl
InChIInChI=1S/C30H37ClN4O4S/c1-19-15-28(20(2)14-25(19)31)40(38,39)35-13-12-32-30(37)27(35)17-29(36)34-26-9-5-6-22-16-21(10-11-24(22)26)18-33-23-7-3-4-8-23/h10-16,23,26-27,33H,3-9,17-18H2,1-2H3,(H,32,37)(H,34,36)/t26-,27-/m1/s1
InChIKeyCUTQJSURSTVNEW-KAYWLYCHSA-N
XLogP4.53
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.17
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 57400696
2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(1-cyclopropylazepan-4-yl)acetamide
CID 68944958
2-[(3R)-4-(benzenesulfonyl)-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-7-[(cyclopentylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 68680388
2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 11714179
2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide
CID 68945315
N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 68680007
N-[(1R)-6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 71033758
N-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 68680665
2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-6-(3-piperidin-1-ylprop-1-en-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 58597307
(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide
CID 154112594
(3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 11562639
(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide
CID 11577796

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-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 68679788) is 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-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-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC4CCCC4)ccc32)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-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is CUTQJSURSTVNEW-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H37ClN4O4S/c1-19-15-28(20(2)14-25(19)31)40(38,39)35-13-12-32-30(37)27(35)17-29(36)34-26-9-5-6-22-16-21(10-11-24(22)26)18-33-23-7-3-4-8-23/h10-16,23,26-27,33H,3-9,17-18H2,1-2H3,(H,32,37)(H,34,36)/t26-,27-/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-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 585.17 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 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-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 68679788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).