6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide

C23H35N4O4S2+ — CID 2122276

IUPAC6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(S(=O)(=O)N(C(C)C)C(C)C)c[nH+]3)CC2)cc1C
InChIInChI=1S/C23H34N4O4S2/c1-17(2)27(18(3)4)33(30,31)22-9-10-23(24-16-22)25-11-13-26(14-12-25)32(28,29)21-8-7-19(5)20(6)15-21/h7-10,15-18H,11-14H2,1-6H3/p+1
InChIKeyZNHRDWTVEDXWAU-UHFFFAOYSA-O
MW495.69 g/mol
LogP2.44
Rot. Bonds7

About 6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide

6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide (PubChem CID 2122276) has the molecular formula C23H35N4O4S2+ and a molecular weight of 495.69 g/mol. Its IUPAC name is 6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound Name6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide
PubChem CID2122276
Molecular FormulaC23H35N4O4S2+
Molecular Weight495.69 g/mol
Exact Mass495.21
IUPAC Name6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(S(=O)(=O)N(C(C)C)C(C)C)c[nH+]3)CC2)cc1C
InChIInChI=1S/C23H34N4O4S2/c1-17(2)27(18(3)4)33(30,31)22-9-10-23(24-16-22)25-11-13-26(14-12-25)32(28,29)21-8-7-19(5)20(6)15-21/h7-10,15-18H,11-14H2,1-6H3/p+1
InChIKeyZNHRDWTVEDXWAU-UHFFFAOYSA-O
XLogP2.44
TPSA92.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
1-methyl-4-(6-pyrrolidin-1-ylpyridin-1-ium-3-yl)sulfonylpiperazin-1-ium
CID 2450884
1-(3,4-dimethylphenyl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 19684793
1-(3,4-dimethylphenyl)sulfonyl-4-(2-propan-2-ylphenyl)piperazine
CID 113076142
1-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1261021
1-(2,4-dimethylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1293254
2-piperidin-1-yl-5-piperidin-1-ylsulfonylpyridin-1-ium
CID 9196184
1-tert-butyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074853
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)sulfonylpiperazine
CID 6499792
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
1-(3,4-dimethylphenyl)sulfonyl-4-(4-ethylphenyl)piperazine
CID 113075942
1-cyclopentylsulfonyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110363746

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide?
The IUPAC name of 6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide (CID 2122276) is 6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide.
What is the SMILES notation for 6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide?
The canonical SMILES for 6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide is Cc1ccc(S(=O)(=O)N2CCN(c3ccc(S(=O)(=O)N(C(C)C)C(C)C)c[nH+]3)CC2)cc1C.
What is the InChIKey of 6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide?
The InChIKey is ZNHRDWTVEDXWAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H34N4O4S2/c1-17(2)27(18(3)4)33(30,31)22-9-10-23(24-16-22)25-11-13-26(14-12-25)32(28,29)21-8-7-19(5)20(6)15-21/h7-10,15-18H,11-14H2,1-6H3/p+1.
What are the key properties of 6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide?
6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide has a molecular weight of 495.69 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)pyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 2122276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).