N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

C22H25N5O5S — CID 55388933

IUPACN-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCc2nc3ccccc3n2C)CC1
InChIInChI=1S/C22H25N5O5S/c1-15-7-8-17(27(29)30)13-20(15)33(31,32)26-11-9-16(10-12-26)22(28)23-14-21-24-18-5-3-4-6-19(18)25(21)2/h3-8,13,16H,9-12,14H2,1-2H3,(H,23,28)
InChIKeyIMRXHPOHEDSYLH-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.51
Rot. Bonds6

About N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 55388933) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID55388933
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC NameN-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCc2nc3ccccc3n2C)CC1
InChIInChI=1S/C22H25N5O5S/c1-15-7-8-17(27(29)30)13-20(15)33(31,32)26-11-9-16(10-12-26)22(28)23-14-21-24-18-5-3-4-6-19(18)25(21)2/h3-8,13,16H,9-12,14H2,1-2H3,(H,23,28)
InChIKeyIMRXHPOHEDSYLH-UHFFFAOYSA-N
XLogP2.51
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 33304873
N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 32645637
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide
CID 37312410
N-[(2S)-1-aminopropan-2-yl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 120507992
N'-(2-hydroxybenzoyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbohydrazide
CID 27693390
[1-(benzylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 42898633
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 55669672
2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide
CID 78810406
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 55388933) is N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCc2nc3ccccc3n2C)CC1.
What is the InChIKey of N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is IMRXHPOHEDSYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-15-7-8-17(27(29)30)13-20(15)33(31,32)26-11-9-16(10-12-26)22(28)23-14-21-24-18-5-3-4-6-19(18)25(21)2/h3-8,13,16H,9-12,14H2,1-2H3,(H,23,28).
What are the key properties of N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55388933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).