(2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide

C25H27N3O5S — CID 92722196

IUPAC(2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(=O)N(Cc3ccco3)[C@](C)(C(=O)NCc3ccccc3)C2)cc1
InChIInChI=1S/C25H27N3O5S/c1-19-10-12-22(13-11-19)34(31,32)27-17-23(29)28(16-21-9-6-14-33-21)25(2,18-27)24(30)26-15-20-7-4-3-5-8-20/h3-14H,15-18H2,1-2H3,(H,26,30)/t25-/m0/s1
InChIKeyBYCZPWYHDWJDEK-VWLOTQADSA-N
MW481.57 g/mol
LogP2.70
Rot. Bonds7

About (2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide

(2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92722196) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is (2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92722196
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name(2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(=O)N(Cc3ccco3)[C@](C)(C(=O)NCc3ccccc3)C2)cc1
InChIInChI=1S/C25H27N3O5S/c1-19-10-12-22(13-11-19)34(31,32)27-17-23(29)28(16-21-9-6-14-33-21)25(2,18-27)24(30)26-15-20-7-4-3-5-8-20/h3-14H,15-18H2,1-2H3,(H,26,30)/t25-/m0/s1
InChIKeyBYCZPWYHDWJDEK-VWLOTQADSA-N
XLogP2.70
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92722211
(2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
CID 92742555
N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275801
(2R)-4-(benzenesulfonyl)-N-benzyl-1-(2-methoxyphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92742527
N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909510
N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 53383303
(2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722335
N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275840
(2R)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722336
N-benzyl-2-(furan-2-ylmethyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273132
(2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722268
(2S)-N-benzyl-1-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722273

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide (CID 92722196) is (2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC(=O)N(Cc3ccco3)[C@](C)(C(=O)NCc3ccccc3)C2)cc1.
What is the InChIKey of (2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is BYCZPWYHDWJDEK-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-19-10-12-22(13-11-19)34(31,32)27-17-23(29)28(16-21-9-6-14-33-21)25(2,18-27)24(30)26-15-20-7-4-3-5-8-20/h3-14H,15-18H2,1-2H3,(H,26,30)/t25-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
(2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 481.57 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).