N-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide

C21H25N3O2S — CID 44822158

IUPACN-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide
SMILESCCn1cc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)c(C)c2)cn1
InChIInChI=1S/C21H25N3O2S/c1-4-23-14-20(13-22-23)16-24(15-19-8-6-5-7-9-19)27(25,26)21-11-10-17(2)18(3)12-21/h5-14H,4,15-16H2,1-3H3
InChIKeyKYYHJIJULWWZLW-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.91
Rot. Bonds7

About N-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide

N-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 44822158) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide
PubChem CID44822158
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide
SMILESCCn1cc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)c(C)c2)cn1
InChIInChI=1S/C21H25N3O2S/c1-4-23-14-20(13-22-23)16-24(15-19-8-6-5-7-9-19)27(25,26)21-11-10-17(2)18(3)12-21/h5-14H,4,15-16H2,1-3H3
InChIKeyKYYHJIJULWWZLW-UHFFFAOYSA-N
XLogP3.91
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(Pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 127025293
Hsp90-IN-27
CID 842058
N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6874488
N-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)methyl]-N-methylnaphthalene-2-sulfonamide
CID 29089514
4-[4-(1-Methyl-1H-pyrazol-4-yl)-phenyl]-isoquinoline-6-sulfonic acid amide
CID 118660675
1-methyl-1H-pyrazole-4-sulfonic acid 3-(3-benzyl-pyrrolidin-3-yl)benzylamide
CID 56836106
1-Methyl-1H-pyrazole-4-sulfonic acid 3-(3-benzyl-1-methyl-pyrrolidin-3-yl)-benzylamide
CID 56836167
N-[[3-(1-amino-3-phenylpropan-2-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 56836670
N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 56836751
N-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 56836904
2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 6468426
1-ethyl-N-[2-(4-fluorophenyl)ethyl]pyrazole-4-sulfonamide
CID 6469701

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide (CID 44822158) is N-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide is CCn1cc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)c(C)c2)cn1.
What is the InChIKey of N-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is KYYHJIJULWWZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-4-23-14-20(13-22-23)16-24(15-19-8-6-5-7-9-19)27(25,26)21-11-10-17(2)18(3)12-21/h5-14H,4,15-16H2,1-3H3.
What are the key properties of N-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide?
N-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 383.52 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 44822158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).