(3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine

C20H29N3O5S2 — CID 40813512

IUPAC(3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine
SMILESCc1nn(S(=O)(=O)c2ccc(OC(C)C)cc2)c(C)c1S(=O)(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C20H29N3O5S2/c1-14(2)28-18-8-10-19(11-9-18)29(24,25)23-17(5)20(16(4)21-23)30(26,27)22-12-6-7-15(3)13-22/h8-11,14-15H,6-7,12-13H2,1-5H3/t15-/m0/s1
InChIKeyUVVZWIJLMNENCV-HNNXBMFYSA-N
MW455.60 g/mol
LogP2.94
Rot. Bonds6

About (3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine

(3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine (PubChem CID 40813512) has the molecular formula C20H29N3O5S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is (3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine
PubChem CID40813512
Molecular FormulaC20H29N3O5S2
Molecular Weight455.60 g/mol
Exact Mass455.15
IUPAC Name(3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine
SMILESCc1nn(S(=O)(=O)c2ccc(OC(C)C)cc2)c(C)c1S(=O)(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C20H29N3O5S2/c1-14(2)28-18-8-10-19(11-9-18)29(24,25)23-17(5)20(16(4)21-23)30(26,27)22-12-6-7-15(3)13-22/h8-11,14-15H,6-7,12-13H2,1-5H3/t15-/m0/s1
InChIKeyUVVZWIJLMNENCV-HNNXBMFYSA-N
XLogP2.94
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine
CID 40813565
1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine
CID 22579049
(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
1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3-methylpiperidine
CID 47173276
(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-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777
1-(4-fluorophenyl)sulfonyl-N-(4-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 133168255

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine?
The IUPAC name of (3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine (CID 40813512) is (3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine.
What is the SMILES notation for (3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine?
The canonical SMILES for (3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine is Cc1nn(S(=O)(=O)c2ccc(OC(C)C)cc2)c(C)c1S(=O)(=O)N1CCC[C@H](C)C1.
What is the InChIKey of (3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine?
The InChIKey is UVVZWIJLMNENCV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N3O5S2/c1-14(2)28-18-8-10-19(11-9-18)29(24,25)23-17(5)20(16(4)21-23)30(26,27)22-12-6-7-15(3)13-22/h8-11,14-15H,6-7,12-13H2,1-5H3/t15-/m0/s1.
What are the key properties of (3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine?
(3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine has a molecular weight of 455.60 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3,5-dimethyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-4-yl]sulfonyl-3-methylpiperidine is sourced from PubChem (CID 40813512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).