N-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide

C25H27N3O6S — CID 31963917

IUPACN-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(N(Cc2ccco2)C(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1
InChIInChI=1S/C25H27N3O6S/c1-18-5-8-21(9-6-18)27(17-23-4-3-15-34-23)25(29)20-11-13-26(14-12-20)35(32,33)24-16-22(28(30)31)10-7-19(24)2/h3-10,15-16,20H,11-14,17H2,1-2H3
InChIKeyKFDCAAVXCORFAM-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.44
Rot. Bonds7

About N-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide

N-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide (PubChem CID 31963917) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide
PubChem CID31963917
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC NameN-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(N(Cc2ccco2)C(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1
InChIInChI=1S/C25H27N3O6S/c1-18-5-8-21(9-6-18)27(17-23-4-3-15-34-23)25(29)20-11-13-26(14-12-20)35(32,33)24-16-22(28(30)31)10-7-19(24)2/h3-10,15-16,20H,11-14,17H2,1-2H3
InChIKeyKFDCAAVXCORFAM-UHFFFAOYSA-N
XLogP4.44
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyanophenyl)sulfonyl-N-(furan-2-ylmethyl)-N-phenylpiperidine-4-carboxamide
CID 55447623
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 31181703
N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26292172
N-(furan-2-ylmethyl)-N-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 16571999
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
CID 55897801
1-(benzenesulfonyl)-N-(furan-2-ylmethyl)-N-(4-methylphenyl)piperidine-3-carboxamide
CID 55668767
1-(2,5-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 47090075
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 55577483
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 55661948
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
CID 119401571
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide (CID 31963917) is N-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide is Cc1ccc(N(Cc2ccco2)C(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide?
The InChIKey is KFDCAAVXCORFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-18-5-8-21(9-6-18)27(17-23-4-3-15-34-23)25(29)20-11-13-26(14-12-20)35(32,33)24-16-22(28(30)31)10-7-19(24)2/h3-10,15-16,20H,11-14,17H2,1-2H3.
What are the key properties of N-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide?
N-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide has a molecular weight of 497.57 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 31963917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).