N-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline

C13H17N3O2S — CID 144625593

IUPACN-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline
SMILESCNc1ccc(S(=O)(=O)c2cnn(C(C)C)c2)cc1
InChIInChI=1S/C13H17N3O2S/c1-10(2)16-9-13(8-15-16)19(17,18)12-6-4-11(14-3)5-7-12/h4-10,14H,1-3H3
InChIKeyRGGBDCIBNPKONO-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.34
Rot. Bonds4

About N-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline

N-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline (PubChem CID 144625593) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline.

Molecular Properties

Compound NameN-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline
PubChem CID144625593
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline
SMILESCNc1ccc(S(=O)(=O)c2cnn(C(C)C)c2)cc1
InChIInChI=1S/C13H17N3O2S/c1-10(2)16-9-13(8-15-16)19(17,18)12-6-4-11(14-3)5-7-12/h4-10,14H,1-3H3
InChIKeyRGGBDCIBNPKONO-UHFFFAOYSA-N
XLogP2.34
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline?
The IUPAC name of N-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline (CID 144625593) is N-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline.
What is the SMILES notation for N-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline?
The canonical SMILES for N-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline is CNc1ccc(S(=O)(=O)c2cnn(C(C)C)c2)cc1.
What is the InChIKey of N-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline?
The InChIKey is RGGBDCIBNPKONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10(2)16-9-13(8-15-16)19(17,18)12-6-4-11(14-3)5-7-12/h4-10,14H,1-3H3.
What are the key properties of N-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline?
N-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline has a molecular weight of 279.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline is sourced from PubChem (CID 144625593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).