1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine

C17H22BrN3O4S2 — CID 22579049

IUPAC1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine
SMILESCc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C17H22BrN3O4S2/c1-12-8-10-20(11-9-12)27(24,25)17-13(2)19-21(14(17)3)26(22,23)16-6-4-15(18)5-7-16/h4-7,12H,8-11H2,1-3H3
InChIKeyCVKOUODLUCQVKR-UHFFFAOYSA-N
MW476.42 g/mol
LogP2.92
Rot. Bonds4

About 1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine

1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine (PubChem CID 22579049) has the molecular formula C17H22BrN3O4S2 and a molecular weight of 476.42 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine
PubChem CID22579049
Molecular FormulaC17H22BrN3O4S2
Molecular Weight476.42 g/mol
Exact Mass475.02
IUPAC Name1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine
SMILESCc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C17H22BrN3O4S2/c1-12-8-10-20(11-9-12)27(24,25)17-13(2)19-21(14(17)3)26(22,23)16-6-4-15(18)5-7-16/h4-7,12H,8-11H2,1-3H3
InChIKeyCVKOUODLUCQVKR-UHFFFAOYSA-N
XLogP2.92
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine
CID 40813565
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
4-bromo-1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazole
CID 22200680
1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine
CID 91806952
4-[1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
CID 22579045
(3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine
CID 40813512
[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone
CID 27453157
4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 841440
cyclohexyl-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone
CID 16896655
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane
CID 46354022
(4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone
CID 27452918

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine?
The IUPAC name of 1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine (CID 22579049) is 1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine.
What is the SMILES notation for 1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine?
The canonical SMILES for 1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine is Cc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of 1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine?
The InChIKey is CVKOUODLUCQVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O4S2/c1-12-8-10-20(11-9-12)27(24,25)17-13(2)19-21(14(17)3)26(22,23)16-6-4-15(18)5-7-16/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine?
1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine has a molecular weight of 476.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine is sourced from PubChem (CID 22579049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).