2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide

C22H27N5O4S — CID 41037941

IUPAC2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC[C@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H27N5O4S/c1-3-26(4-2)32(30,31)21-14-17(27(28)29)11-12-20(21)25-13-7-8-16(15-25)22-23-18-9-5-6-10-19(18)24-22/h5-6,9-12,14,16H,3-4,7-8,13,15H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyNAGICZWLGMFODZ-INIZCTEOSA-N
MW457.56 g/mol
LogP3.89
Rot. Bonds7

About 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide

2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide (PubChem CID 41037941) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide
PubChem CID41037941
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC[C@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H27N5O4S/c1-3-26(4-2)32(30,31)21-14-17(27(28)29)11-12-20(21)25-13-7-8-16(15-25)22-23-18-9-5-6-10-19(18)24-22/h5-6,9-12,14,16H,3-4,7-8,13,15H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyNAGICZWLGMFODZ-INIZCTEOSA-N
XLogP3.89
TPSA112.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethylpyridine-3-sulfonamide
CID 24606904
4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 55503001
2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole
CID 55503138
3-(1H-benzimidazol-2-yl)-N,N-diethylpiperidine-1-sulfonamide
CID 42936634
2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802949
2-(2,6-dimethylmorpholin-4-yl)-N,N-diethyl-5-nitrobenzenesulfonamide
CID 42893649
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 42932421
2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 96540346
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole
CID 133393278
(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 40782800
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51931655

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide (CID 41037941) is 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC[C@H](c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide?
The InChIKey is NAGICZWLGMFODZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-3-26(4-2)32(30,31)21-14-17(27(28)29)11-12-20(21)25-13-7-8-16(15-25)22-23-18-9-5-6-10-19(18)24-22/h5-6,9-12,14,16H,3-4,7-8,13,15H2,1-2H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide?
2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide has a molecular weight of 457.56 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 41037941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).