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

C17H22BrN3O4S2 — CID 40813565

IUPAC(3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine
SMILESCc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C17H22BrN3O4S2/c1-12-5-4-10-20(11-12)27(24,25)17-13(2)19-21(14(17)3)26(22,23)16-8-6-15(18)7-9-16/h6-9,12H,4-5,10-11H2,1-3H3/t12-/m1/s1
InChIKeyADPFAOOAGLEZIT-GFCCVEGCSA-N
MW476.42 g/mol
LogP2.92
Rot. Bonds4

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

(3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine (PubChem CID 40813565) has the molecular formula C17H22BrN3O4S2 and a molecular weight of 476.42 g/mol. Its IUPAC name is (3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name(3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine
PubChem CID40813565
Molecular FormulaC17H22BrN3O4S2
Molecular Weight476.42 g/mol
Exact Mass475.02
IUPAC Name(3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine
SMILESCc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C17H22BrN3O4S2/c1-12-5-4-10-20(11-12)27(24,25)17-13(2)19-21(14(17)3)26(22,23)16-8-6-15(18)7-9-16/h6-9,12H,4-5,10-11H2,1-3H3/t12-/m1/s1
InChIKeyADPFAOOAGLEZIT-GFCCVEGCSA-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

1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine
CID 22579049
(3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine
CID 40813512
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
4-bromo-1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazole
CID 22200680
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
(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
4-[1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
CID 22579045

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine?
The IUPAC name of (3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine (CID 40813565) is (3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine.
What is the SMILES notation for (3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine?
The canonical SMILES for (3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine is Cc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCC[C@@H](C)C1.
What is the InChIKey of (3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine?
The InChIKey is ADPFAOOAGLEZIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22BrN3O4S2/c1-12-5-4-10-20(11-12)27(24,25)17-13(2)19-21(14(17)3)26(22,23)16-8-6-15(18)7-9-16/h6-9,12H,4-5,10-11H2,1-3H3/t12-/m1/s1.
What are the key properties of (3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine?
(3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-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 (3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine is sourced from PubChem (CID 40813565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).