N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide

C23H29N3O5S — CID 26292172

IUPACN-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
SMILESCCCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C23H29N3O5S/c1-3-13-24(17-19-7-5-4-6-8-19)23(27)20-11-14-25(15-12-20)32(30,31)22-16-21(26(28)29)10-9-18(22)2/h4-10,16,20H,3,11-15,17H2,1-2H3
InChIKeyVNQODLBMGFOTPJ-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.74
Rot. Bonds8

About N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide

N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide (PubChem CID 26292172) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
PubChem CID26292172
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
SMILESCCCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C23H29N3O5S/c1-3-13-24(17-19-7-5-4-6-8-19)23(27)20-11-14-25(15-12-20)32(30,31)22-16-21(26(28)29)10-9-18(22)2/h4-10,16,20H,3,11-15,17H2,1-2H3
InChIKeyVNQODLBMGFOTPJ-UHFFFAOYSA-N
XLogP3.74
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 55661948
N-benzyl-1-(2-fluorophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26292191
1-(benzenesulfonyl)-N-benzyl-N-propylpiperidine-4-carboxamide
CID 26292200
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
CID 55897801
N-(3-ethylphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26795902
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
N-benzyl-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-propylpiperidine-4-carboxamide
CID 43020408
1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 42907739
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55876388
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 31181703
N-[(4-cyanophenyl)methyl]-1-(2-cyanophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 55594937

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide (CID 26292172) is N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide is CCCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1.
What is the InChIKey of N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide?
The InChIKey is VNQODLBMGFOTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-3-13-24(17-19-7-5-4-6-8-19)23(27)20-11-14-25(15-12-20)32(30,31)22-16-21(26(28)29)10-9-18(22)2/h4-10,16,20H,3,11-15,17H2,1-2H3.
What are the key properties of N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide?
N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide is sourced from PubChem (CID 26292172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).