4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide

C20H29N3O3S — CID 52528885

IUPAC4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)Nc1cnn(C[C@H]2CCCO2)c1
InChIInChI=1S/C20H29N3O3S/c1-14-9-16(20(3,4)5)10-15(2)19(14)27(24,25)22-17-11-21-23(12-17)13-18-7-6-8-26-18/h9-12,18,22H,6-8,13H2,1-5H3/t18-/m1/s1
InChIKeyVTFMFKWRUPMCHY-GOSISDBHSA-N
MW391.54 g/mol
LogP3.78
Rot. Bonds5

About 4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide

4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide (PubChem CID 52528885) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide
PubChem CID52528885
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)Nc1cnn(C[C@H]2CCCO2)c1
InChIInChI=1S/C20H29N3O3S/c1-14-9-16(20(3,4)5)10-15(2)19(14)27(24,25)22-17-11-21-23(12-17)13-18-7-6-8-26-18/h9-12,18,22H,6-8,13H2,1-5H3/t18-/m1/s1
InChIKeyVTFMFKWRUPMCHY-GOSISDBHSA-N
XLogP3.78
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide
CID 129356355
2,5-dichloro-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide
CID 129356354
N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide
CID 129355346
2-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 121017030
N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 129356517
3-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 121145386
N,1-bis(oxolan-2-ylmethyl)pyrazol-4-amine
CID 82835947
(E)-2-(4-methylphenyl)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]ethenesulfonamide
CID 51088351
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-sulfonamide
CID 154769117
4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide
CID 116815736
1-(3-methylphenyl)-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]methanesulfonamide
CID 129354832
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]formamide
CID 64992205

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide (CID 52528885) is 4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide is Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)Nc1cnn(C[C@H]2CCCO2)c1.
What is the InChIKey of 4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide?
The InChIKey is VTFMFKWRUPMCHY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-14-9-16(20(3,4)5)10-15(2)19(14)27(24,25)22-17-11-21-23(12-17)13-18-7-6-8-26-18/h9-12,18,22H,6-8,13H2,1-5H3/t18-/m1/s1.
What are the key properties of 4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide?
4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide has a molecular weight of 391.54 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 52528885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).