5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole

C21H25N3O4S2 — CID 3668875

IUPAC5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole
SMILESCc1cc2ncn(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)c2cc1C
InChIInChI=1S/C21H25N3O4S2/c1-15-5-4-10-23(13-15)29(25,26)18-6-8-19(9-7-18)30(27,28)24-14-22-20-11-16(2)17(3)12-21(20)24/h6-9,11-12,14-15H,4-5,10,13H2,1-3H3
InChIKeyIVWZJFJKYCMFEN-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.31
Rot. Bonds4

About 5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole

5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole (PubChem CID 3668875) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole.

Molecular Properties

Compound Name5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole
PubChem CID3668875
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole
SMILESCc1cc2ncn(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)c2cc1C
InChIInChI=1S/C21H25N3O4S2/c1-15-5-4-10-23(13-15)29(25,26)18-6-8-19(9-7-18)30(27,28)24-14-22-20-11-16(2)17(3)12-21(20)24/h6-9,11-12,14-15H,4-5,10,13H2,1-3H3
InChIKeyIVWZJFJKYCMFEN-UHFFFAOYSA-N
XLogP3.31
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-dimethyl-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylbenzimidazole
CID 1459456
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 1452453
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-methylpiperidine
CID 66486200
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 16874783
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
N-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyridin-2-amine
CID 55044279

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole?
The IUPAC name of 5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole (CID 3668875) is 5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole.
What is the SMILES notation for 5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole?
The canonical SMILES for 5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole is Cc1cc2ncn(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)c2cc1C.
What is the InChIKey of 5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole?
The InChIKey is IVWZJFJKYCMFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-15-5-4-10-23(13-15)29(25,26)18-6-8-19(9-7-18)30(27,28)24-14-22-20-11-16(2)17(3)12-21(20)24/h6-9,11-12,14-15H,4-5,10,13H2,1-3H3.
What are the key properties of 5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole?
5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole has a molecular weight of 447.58 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylbenzimidazole is sourced from PubChem (CID 3668875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).