4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide

C28H33N3O5S — CID 170345936

IUPAC4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
SMILESCC(C)C(=O)N1C(C(=O)NCc2ccc(-c3ccco3)cc2)CN(S(=O)(=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C28H33N3O5S/c1-20(2)27(33)31-24(18-30(19-28(31,3)4)37(34,35)23-9-6-5-7-10-23)26(32)29-17-21-12-14-22(15-13-21)25-11-8-16-36-25/h5-16,20,24H,17-19H2,1-4H3,(H,29,32)
InChIKeyGGFJINMAEPDXDW-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.90
Rot. Bonds7

About 4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide

4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide (PubChem CID 170345936) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
PubChem CID170345936
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
SMILESCC(C)C(=O)N1C(C(=O)NCc2ccc(-c3ccco3)cc2)CN(S(=O)(=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C28H33N3O5S/c1-20(2)27(33)31-24(18-30(19-28(31,3)4)37(34,35)23-9-6-5-7-10-23)26(32)29-17-21-12-14-22(15-13-21)25-11-8-16-36-25/h5-16,20,24H,17-19H2,1-4H3,(H,29,32)
InChIKeyGGFJINMAEPDXDW-UHFFFAOYSA-N
XLogP3.90
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 170345893
4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 174245391
N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide
CID 171625939
4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide
CID 170345885
(2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
CID 92742555
N-[[4-(furan-2-yl)phenyl]methyl]-1-methyl-6-oxopiperidine-2-carboxamide
CID 146142207
N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide
CID 171626260
4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 171625796
(3R)-1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1081586
(3R)-1-(benzenesulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 100659745
(2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92722196
(3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075288

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide (CID 170345936) is 4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide is CC(C)C(=O)N1C(C(=O)NCc2ccc(-c3ccco3)cc2)CN(S(=O)(=O)c2ccccc2)CC1(C)C.
What is the InChIKey of 4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
The InChIKey is GGFJINMAEPDXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-20(2)27(33)31-24(18-30(19-28(31,3)4)37(34,35)23-9-6-5-7-10-23)26(32)29-17-21-12-14-22(15-13-21)25-11-8-16-36-25/h5-16,20,24H,17-19H2,1-4H3,(H,29,32).
What are the key properties of 4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide is sourced from PubChem (CID 170345936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).