3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide

C16H21N3O4S — CID 113081564

IUPAC3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc3c([nH]2)CCCC3)cc1OC
InChIInChI=1S/C16H21N3O4S/c1-22-14-8-7-11(9-15(14)23-2)24(20,21)17-10-16-18-12-5-3-4-6-13(12)19-16/h7-9,17H,3-6,10H2,1-2H3,(H,18,19)
InChIKeyQIRSMNJUBCIAAC-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.78
Rot. Bonds6

About 3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide

3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide (PubChem CID 113081564) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide
PubChem CID113081564
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc3c([nH]2)CCCC3)cc1OC
InChIInChI=1S/C16H21N3O4S/c1-22-14-8-7-11(9-15(14)23-2)24(20,21)17-10-16-18-12-5-3-4-6-13(12)19-16/h7-9,17H,3-6,10H2,1-2H3,(H,18,19)
InChIKeyQIRSMNJUBCIAAC-UHFFFAOYSA-N
XLogP1.78
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-methoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide
CID 113081575
2-methoxy-5-methyl-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide
CID 113081563
4-propan-2-yl-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide
CID 113081556
1-acetyl-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-2,3-dihydroindole-5-sulfonamide
CID 113081583
3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248759
3,4-dimethoxy-N-[(4-propan-2-yloxyphenyl)methyl]benzenesulfonamide
CID 46778268
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 9191426
N-(cycloheptylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 3739924
3,4-dimethoxy-N-[[4-(phenylmethoxymethyl)phenyl]methyl]benzenesulfonamide
CID 39665317
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 91967732
N-[(3,4-dimethoxyphenyl)methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100556461
N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46335986

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide (CID 113081564) is 3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2nc3c([nH]2)CCCC3)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide?
The InChIKey is QIRSMNJUBCIAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-22-14-8-7-11(9-15(14)23-2)24(20,21)17-10-16-18-12-5-3-4-6-13(12)19-16/h7-9,17H,3-6,10H2,1-2H3,(H,18,19).
What are the key properties of 3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide?
3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide has a molecular weight of 351.43 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 113081564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).