1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide

C14H20N4O2S — CID 79223738

IUPAC1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide
SMILESCc1nn(C)c(C)c1CNS(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C14H20N4O2S/c1-10-14(11(2)18(3)17-10)8-16-21(19,20)9-12-5-4-6-13(15)7-12/h4-7,16H,8-9,15H2,1-3H3
InChIKeyNVHNIDSVCJTBCG-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.24
Rot. Bonds5

About 1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide

1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide (PubChem CID 79223738) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide
PubChem CID79223738
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide
SMILESCc1nn(C)c(C)c1CNS(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C14H20N4O2S/c1-10-14(11(2)18(3)17-10)8-16-21(19,20)9-12-5-4-6-13(15)7-12/h4-7,16H,8-9,15H2,1-3H3
InChIKeyNVHNIDSVCJTBCG-UHFFFAOYSA-N
XLogP1.24
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide?
The IUPAC name of 1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide (CID 79223738) is 1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide.
What is the SMILES notation for 1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide?
The canonical SMILES for 1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide is Cc1nn(C)c(C)c1CNS(=O)(=O)Cc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide?
The InChIKey is NVHNIDSVCJTBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-10-14(11(2)18(3)17-10)8-16-21(19,20)9-12-5-4-6-13(15)7-12/h4-7,16H,8-9,15H2,1-3H3.
What are the key properties of 1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide?
1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide has a molecular weight of 308.41 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanesulfonamide is sourced from PubChem (CID 79223738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).