2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole

C19H19ClN4O4S — CID 75400510

IUPAC2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(C3CCCN(S(=O)(=O)c4ccc(Cl)cc4[N+](=O)[O-])C3)[nH]c2c1
InChIInChI=1S/C19H19ClN4O4S/c1-12-4-6-15-16(9-12)22-19(21-15)13-3-2-8-23(11-13)29(27,28)18-7-5-14(20)10-17(18)24(25)26/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,21,22)
InChIKeyRVZSIVIDFLBYIW-UHFFFAOYSA-N
MW434.91 g/mol
LogP4.00
Rot. Bonds4

About 2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole

2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole (PubChem CID 75400510) has the molecular formula C19H19ClN4O4S and a molecular weight of 434.91 g/mol. Its IUPAC name is 2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole
PubChem CID75400510
Molecular FormulaC19H19ClN4O4S
Molecular Weight434.91 g/mol
Exact Mass434.08
IUPAC Name2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(C3CCCN(S(=O)(=O)c4ccc(Cl)cc4[N+](=O)[O-])C3)[nH]c2c1
InChIInChI=1S/C19H19ClN4O4S/c1-12-4-6-15-16(9-12)22-19(21-15)13-3-2-8-23(11-13)29(27,28)18-7-5-14(20)10-17(18)24(25)26/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,21,22)
InChIKeyRVZSIVIDFLBYIW-UHFFFAOYSA-N
XLogP4.00
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 54.00
H-Bond Donors ≤ 51
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

2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole
CID 97258168
2-[(3R)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]-6-methyl-1H-benzimidazole
CID 99837702
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715088
(3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 95305756
2-[1-(2-fluorophenyl)sulfonylazetidin-3-yl]-6-methyl-1H-benzimidazole
CID 71783829
1-(4-chloro-2-nitrophenyl)sulfonylpiperidine
CID 47157093
N-(4-chlorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
CID 3223990
2-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-1H-benzimidazole
CID 110404146
1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
CID 47157198
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963067
1-(4-methyl-2-nitrophenyl)sulfonylazepane
CID 973417
1-(4-chloro-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984069

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole (CID 75400510) is 2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole is Cc1ccc2nc(C3CCCN(S(=O)(=O)c4ccc(Cl)cc4[N+](=O)[O-])C3)[nH]c2c1.
What is the InChIKey of 2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole?
The InChIKey is RVZSIVIDFLBYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4S/c1-12-4-6-15-16(9-12)22-19(21-15)13-3-2-8-23(11-13)29(27,28)18-7-5-14(20)10-17(18)24(25)26/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,21,22).
What are the key properties of 2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole?
2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole has a molecular weight of 434.91 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 75400510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).