N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide

C24H31N3O6S — CID 55897801

IUPACN-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
SMILESCc1ccccc1OCCCN(C)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C24H31N3O6S/c1-18-7-4-5-8-22(18)33-16-6-13-25(3)24(28)20-11-14-26(15-12-20)34(31,32)23-17-21(27(29)30)10-9-19(23)2/h4-5,7-10,17,20H,6,11-16H2,1-3H3
InChIKeyHWAODOZEYLKKNH-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.54
Rot. Bonds9

About N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide

N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide (PubChem CID 55897801) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
PubChem CID55897801
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC NameN-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
SMILESCc1ccccc1OCCCN(C)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C24H31N3O6S/c1-18-7-4-5-8-22(18)33-16-6-13-25(3)24(28)20-11-14-26(15-12-20)34(31,32)23-17-21(27(29)30)10-9-19(23)2/h4-5,7-10,17,20H,6,11-16H2,1-3H3
InChIKeyHWAODOZEYLKKNH-UHFFFAOYSA-N
XLogP3.54
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-(4-ethoxyphenyl)sulfonyl-N-methyl-N-[2-(2-methylphenoxy)ethyl]piperidine-4-carboxamide
CID 31670247
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 55661948
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
[1-(benzylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 42898633
N'-(2-hydroxybenzoyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbohydrazide
CID 27693390
1-butanoyl-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
CID 55898192
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 42907739
N-(furan-2-ylmethyl)-1-(2-methyl-5-nitrophenyl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide
CID 31963917
2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55341606

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide?
The IUPAC name of N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide (CID 55897801) is N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide.
What is the SMILES notation for N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide?
The canonical SMILES for N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide is Cc1ccccc1OCCCN(C)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1.
What is the InChIKey of N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide?
The InChIKey is HWAODOZEYLKKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-18-7-4-5-8-22(18)33-16-6-13-25(3)24(28)20-11-14-26(15-12-20)34(31,32)23-17-21(27(29)30)10-9-19(23)2/h4-5,7-10,17,20H,6,11-16H2,1-3H3.
What are the key properties of N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide?
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 55897801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).