2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole

C22H27N3O4S — CID 16582851

IUPAC2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
SMILESCCOc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1OCC
InChIInChI=1S/C22H27N3O4S/c1-3-28-20-10-9-17(15-21(20)29-4-2)30(26,27)25-13-11-16(12-14-25)22-23-18-7-5-6-8-19(18)24-22/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,23,24)
InChIKeyKPSAGRBDPSOBJK-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.93
Rot. Bonds7

About 2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole

2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole (PubChem CID 16582851) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
PubChem CID16582851
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
SMILESCCOc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1OCC
InChIInChI=1S/C22H27N3O4S/c1-3-28-20-10-9-17(15-21(20)29-4-2)30(26,27)25-13-11-16(12-14-25)22-23-18-7-5-6-8-19(18)24-22/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,23,24)
InChIKeyKPSAGRBDPSOBJK-UHFFFAOYSA-N
XLogP3.93
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-ethylsulfonylpiperidin-4-yl)-1H-benzimidazole
CID 4626342
5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 172895773
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582836
2-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 18268675
2-[1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidin-4-yl]-1H-benzimidazole
CID 131934260
molecular hydrogen;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 142409926
5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 146025140
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582835
6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 18133809
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-(2-methylphenoxy)acetamide
CID 29043701
[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 3223538
2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 112807240

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole (CID 16582851) is 2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole is CCOc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1OCC.
What is the InChIKey of 2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole?
The InChIKey is KPSAGRBDPSOBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-3-28-20-10-9-17(15-21(20)29-4-2)30(26,27)25-13-11-16(12-14-25)22-23-18-7-5-6-8-19(18)24-22/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,23,24).
What are the key properties of 2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole?
2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole has a molecular weight of 429.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 16582851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).