3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide

C16H21N3O3S — CID 71810293

IUPAC3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cnn(C3CCOCC3)c2)cc1C
InChIInChI=1S/C16H21N3O3S/c1-12-3-4-16(9-13(12)2)23(20,21)18-14-10-17-19(11-14)15-5-7-22-8-6-15/h3-4,9-11,15,18H,5-8H2,1-2H3
InChIKeySHMSXEYIRAYDKD-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.65
Rot. Bonds4

About 3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide

3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 71810293) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
PubChem CID71810293
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cnn(C3CCOCC3)c2)cc1C
InChIInChI=1S/C16H21N3O3S/c1-12-3-4-16(9-13(12)2)23(20,21)18-14-10-17-19(11-14)15-5-7-22-8-6-15/h3-4,9-11,15,18H,5-8H2,1-2H3
InChIKeySHMSXEYIRAYDKD-UHFFFAOYSA-N
XLogP2.65
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpyrazol-4-yl)-1-(oxan-2-yl)methanesulfonamide
CID 56794915
4-acetyl-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810301
2,6-difluoro-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810303
3,4-difluoro-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810311
4-cyano-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810315
[m-(trifluoromethyl)phenylsulfonyl]{1-[(S)-perhydro-3-furyl]-4-pyrazolyl}amine
CID 97428248
2,4,6-trimethyl-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810290
N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-1-(m-tolyl)methanesulfonamide
CID 71810307
(5,6,7,8-tetrahydro-2-naphthylsulfonyl){1-[(S)-perhydro-3-furyl]-4-pyrazolyl}amine
CID 97428254
N-(1-ethylpyrazol-4-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 31913101
4-fluoro-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]benzenesulfonamide
CID 17026919
4-methyl-N-{1-[(2,2,2-trifluoroethoxy)methyl]-1H-pyrazol-4-yl}benzenesulfonamide
CID 19582211

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide (CID 71810293) is 3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cnn(C3CCOCC3)c2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is SHMSXEYIRAYDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12-3-4-16(9-13(12)2)23(20,21)18-14-10-17-19(11-14)15-5-7-22-8-6-15/h3-4,9-11,15,18H,5-8H2,1-2H3.
What are the key properties of 3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 335.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 71810293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).