3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C18H23N5O2S — CID 29089841

IUPAC3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2cnn(C)c2)Cc2cnn(C)c2)cc1C
InChIInChI=1S/C18H23N5O2S/c1-14-5-6-18(7-15(14)2)26(24,25)23(12-16-8-19-21(3)10-16)13-17-9-20-22(4)11-17/h5-11H,12-13H2,1-4H3
InChIKeyVSQPKGOQWIVFSU-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.16
Rot. Bonds6

About 3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 29089841) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID29089841
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2cnn(C)c2)Cc2cnn(C)c2)cc1C
InChIInChI=1S/C18H23N5O2S/c1-14-5-6-18(7-15(14)2)26(24,25)23(12-16-8-19-21(3)10-16)13-17-9-20-22(4)11-17/h5-11H,12-13H2,1-4H3
InChIKeyVSQPKGOQWIVFSU-UHFFFAOYSA-N
XLogP2.16
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,2,4,6-tetramethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 896677
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-naphthalenesulfonamide
CID 1231757
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,3,4-trimethylbenzenesulfonamide
CID 3277554
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-(propan-2-yl)benzenesulfonamide
CID 22204129
N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 22204121
N-(3-pyrazol-1-ylpropyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 45811507
3-cyano-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide
CID 53588627
2-fluoro-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 53597597
3-Fluoro-5-methyl-N-[(1-methylpyrazol-4-YL)methyl]-N-propylbenzenesulfonamide
CID 71982214
US10155727, Example 71
CID 118864180
1-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-4-((5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl)-1,4-diazepane
CID 91629450
N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 26545292

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 29089841) is 3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2cnn(C)c2)Cc2cnn(C)c2)cc1C.
What is the InChIKey of 3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is VSQPKGOQWIVFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-14-5-6-18(7-15(14)2)26(24,25)23(12-16-8-19-21(3)10-16)13-17-9-20-22(4)11-17/h5-11H,12-13H2,1-4H3.
What are the key properties of 3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 373.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N,N-bis[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 29089841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).