3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide

C13H18N4O3S — CID 64830945

IUPAC3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NCc1cnn(CCO)c1
InChIInChI=1S/C13H18N4O3S/c1-10-2-3-12(21(14,19)20)6-13(10)15-7-11-8-16-17(9-11)4-5-18/h2-3,6,8-9,15,18H,4-5,7H2,1H3,(H2,14,19,20)
InChIKeyJXGKJJMRKYDSGS-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.44
Rot. Bonds6

About 3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide

3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide (PubChem CID 64830945) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide
PubChem CID64830945
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NCc1cnn(CCO)c1
InChIInChI=1S/C13H18N4O3S/c1-10-2-3-12(21(14,19)20)6-13(10)15-7-11-8-16-17(9-11)4-5-18/h2-3,6,8-9,15,18H,4-5,7H2,1H3,(H2,14,19,20)
InChIKeyJXGKJJMRKYDSGS-UHFFFAOYSA-N
XLogP0.44
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide (CID 64830945) is 3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1NCc1cnn(CCO)c1.
What is the InChIKey of 3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide?
The InChIKey is JXGKJJMRKYDSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-10-2-3-12(21(14,19)20)6-13(10)15-7-11-8-16-17(9-11)4-5-18/h2-3,6,8-9,15,18H,4-5,7H2,1H3,(H2,14,19,20).
What are the key properties of 3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide?
3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 64830945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).