2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C13H18N4O3S — CID 61125404

IUPAC2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2)c(N)c1
InChIInChI=1S/C13H18N4O3S/c1-16-8-10(7-15-16)9-17(2)21(18,19)13-5-4-11(20-3)6-12(13)14/h4-8H,9,14H2,1-3H3
InChIKeyVTQFHJKDFOPVFO-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.83
Rot. Bonds5

About 2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 61125404) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID61125404
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2)c(N)c1
InChIInChI=1S/C13H18N4O3S/c1-16-8-10(7-15-16)9-17(2)21(18,19)13-5-4-11(20-3)6-12(13)14/h4-8H,9,14H2,1-3H3
InChIKeyVTQFHJKDFOPVFO-UHFFFAOYSA-N
XLogP0.83
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 61125404) is 2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2)c(N)c1.
What is the InChIKey of 2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is VTQFHJKDFOPVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-16-8-10(7-15-16)9-17(2)21(18,19)13-5-4-11(20-3)6-12(13)14/h4-8H,9,14H2,1-3H3.
What are the key properties of 2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61125404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).