4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide

C22H28N6O4S — CID 55503001

IUPAC4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(N2CCCC(c3nc4ccccc4[nH]3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H28N6O4S/c1-26(2)13-11-23-33(31,32)17-9-10-20(21(14-17)28(29)30)27-12-5-6-16(15-27)22-24-18-7-3-4-8-19(18)25-22/h3-4,7-10,14,16,23H,5-6,11-13,15H2,1-2H3,(H,24,25)
InChIKeyAGESACXBHKRSIP-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.69
Rot. Bonds8

About 4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide

4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 55503001) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
PubChem CID55503001
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(N2CCCC(c3nc4ccccc4[nH]3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H28N6O4S/c1-26(2)13-11-23-33(31,32)17-9-10-20(21(14-17)28(29)30)27-12-5-6-16(15-27)22-24-18-7-3-4-8-19(18)25-22/h3-4,7-10,14,16,23H,5-6,11-13,15H2,1-2H3,(H,24,25)
InChIKeyAGESACXBHKRSIP-UHFFFAOYSA-N
XLogP2.69
TPSA124.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.69
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole
CID 55503138
2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide
CID 41037941
N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide
CID 55346984
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 26440731
6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethylpyridine-3-sulfonamide
CID 24606904
4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 26029930
N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 46817481
N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 46443841
2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802949
3-(1H-benzimidazol-2-yl)-N,N-diethylpiperidine-1-sulfonamide
CID 42936634
N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 21205326
1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 133363851

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide (CID 55503001) is 4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(N2CCCC(c3nc4ccccc4[nH]3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is AGESACXBHKRSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-26(2)13-11-23-33(31,32)17-9-10-20(21(14-17)28(29)30)27-12-5-6-16(15-27)22-24-18-7-3-4-8-19(18)25-22/h3-4,7-10,14,16,23H,5-6,11-13,15H2,1-2H3,(H,24,25).
What are the key properties of 4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 472.57 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55503001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).