(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one

C21H29ClN4O4S — CID 57399886

IUPAC(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC(N(C)C)CC2)c(C)cc1Cl
InChIInChI=1S/C21H29ClN4O4S/c1-14-12-19(15(2)11-17(14)22)31(29,30)26-10-7-23-21(28)18(26)13-20(27)25-8-5-16(6-9-25)24(3)4/h7,10-12,16,18H,5-6,8-9,13H2,1-4H3,(H,23,28)/t18-/m1/s1
InChIKeyIPNDMALXLNTCMA-GOSISDBHSA-N
MW469.01 g/mol
LogP1.86
Rot. Bonds5

About (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one

(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one (PubChem CID 57399886) has the molecular formula C21H29ClN4O4S and a molecular weight of 469.01 g/mol. Its IUPAC name is (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one
PubChem CID57399886
Molecular FormulaC21H29ClN4O4S
Molecular Weight469.01 g/mol
Exact Mass468.16
IUPAC Name(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC(N(C)C)CC2)c(C)cc1Cl
InChIInChI=1S/C21H29ClN4O4S/c1-14-12-19(15(2)11-17(14)22)31(29,30)26-10-7-23-21(28)18(26)13-20(27)25-8-5-16(6-9-25)24(3)4/h7,10-12,16,18H,5-6,8-9,13H2,1-4H3,(H,23,28)/t18-/m1/s1
InChIKeyIPNDMALXLNTCMA-GOSISDBHSA-N
XLogP1.86
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one?
The IUPAC name of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one (CID 57399886) is (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one.
What is the SMILES notation for (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one?
The canonical SMILES for (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one is Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC(N(C)C)CC2)c(C)cc1Cl.
What is the InChIKey of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one?
The InChIKey is IPNDMALXLNTCMA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29ClN4O4S/c1-14-12-19(15(2)11-17(14)22)31(29,30)26-10-7-23-21(28)18(26)13-20(27)25-8-5-16(6-9-25)24(3)4/h7,10-12,16,18H,5-6,8-9,13H2,1-4H3,(H,23,28)/t18-/m1/s1.
What are the key properties of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one?
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one has a molecular weight of 469.01 g/mol, XLogP of 1.86, 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-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 57399886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).