(2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide

C26H29N3O5S — CID 92722211

IUPAC(2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(=O)N(Cc3ccc(C)o3)[C@@](C)(C(=O)NCc3ccccc3)C2)cc1
InChIInChI=1S/C26H29N3O5S/c1-19-9-13-23(14-10-19)35(32,33)28-17-24(30)29(16-22-12-11-20(2)34-22)26(3,18-28)25(31)27-15-21-7-5-4-6-8-21/h4-14H,15-18H2,1-3H3,(H,27,31)/t26-/m1/s1
InChIKeyXFOCBUWCQJOAPJ-AREMUKBSSA-N
MW495.60 g/mol
LogP3.00
Rot. Bonds7

About (2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide

(2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92722211) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is (2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92722211
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name(2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(=O)N(Cc3ccc(C)o3)[C@@](C)(C(=O)NCc3ccccc3)C2)cc1
InChIInChI=1S/C26H29N3O5S/c1-19-9-13-23(14-10-19)35(32,33)28-17-24(30)29(16-22-12-11-20(2)34-22)26(3,18-28)25(31)27-15-21-7-5-4-6-8-21/h4-14H,15-18H2,1-3H3,(H,27,31)/t26-/m1/s1
InChIKeyXFOCBUWCQJOAPJ-AREMUKBSSA-N
XLogP3.00
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92722196
(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
(2S)-N-benzyl-1-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722273
(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
(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
(2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722268
N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 53383303
1-[(2,5-dimethoxyphenyl)methyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275942

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide (CID 92722211) is (2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC(=O)N(Cc3ccc(C)o3)[C@@](C)(C(=O)NCc3ccccc3)C2)cc1.
What is the InChIKey of (2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is XFOCBUWCQJOAPJ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-19-9-13-23(14-10-19)35(32,33)28-17-24(30)29(16-22-12-11-20(2)34-22)26(3,18-28)25(31)27-15-21-7-5-4-6-8-21/h4-14H,15-18H2,1-3H3,(H,27,31)/t26-/m1/s1.
What are the key properties of (2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
(2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).