N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide

C14H19N3O2S2 — CID 71688871

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide
SMILESCSCc1cccc(S(=O)(=O)NCc2cnn(C)c2C)c1
InChIInChI=1S/C14H19N3O2S2/c1-11-13(8-15-17(11)2)9-16-21(18,19)14-6-4-5-12(7-14)10-20-3/h4-8,16H,9-10H2,1-3H3
InChIKeyHBGIWGYUHNAYIZ-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.07
Rot. Bonds6

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide

N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide (PubChem CID 71688871) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide
PubChem CID71688871
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide
SMILESCSCc1cccc(S(=O)(=O)NCc2cnn(C)c2C)c1
InChIInChI=1S/C14H19N3O2S2/c1-11-13(8-15-17(11)2)9-16-21(18,19)14-6-4-5-12(7-14)10-20-3/h4-8,16H,9-10H2,1-3H3
InChIKeyHBGIWGYUHNAYIZ-UHFFFAOYSA-N
XLogP2.07
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide (CID 71688871) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide is CSCc1cccc(S(=O)(=O)NCc2cnn(C)c2C)c1.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide?
The InChIKey is HBGIWGYUHNAYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-11-13(8-15-17(11)2)9-16-21(18,19)14-6-4-5-12(7-14)10-20-3/h4-8,16H,9-10H2,1-3H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide has a molecular weight of 325.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide is sourced from PubChem (CID 71688871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).