3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide

C13H18N4O3S — CID 61110904

IUPAC3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(CCO)Cc2ccccc2)c(N)n1
InChIInChI=1S/C13H18N4O3S/c1-16-10-12(13(14)15-16)21(19,20)17(7-8-18)9-11-5-3-2-4-6-11/h2-6,10,18H,7-9H2,1H3,(H2,14,15)
InChIKeyZXAQIVNBJLJLCS-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.19
Rot. Bonds6

About 3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide

3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide (PubChem CID 61110904) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide
PubChem CID61110904
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(CCO)Cc2ccccc2)c(N)n1
InChIInChI=1S/C13H18N4O3S/c1-16-10-12(13(14)15-16)21(19,20)17(7-8-18)9-11-5-3-2-4-6-11/h2-6,10,18H,7-9H2,1H3,(H2,14,15)
InChIKeyZXAQIVNBJLJLCS-UHFFFAOYSA-N
XLogP0.19
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-ethyl-1-methyl-N-(pyridin-4-ylmethyl)pyrazole-4-sulfonamide
CID 61139761
N-benzyl-2-hydroxy-N-(2-hydroxyethyl)benzenesulfonamide
CID 81233797
N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 668951
3-amino-N-ethyl-1-methyl-N-phenylpyrazole-4-sulfonamide
CID 54922418
N-benzyl-N-(2-hydroxyethyl)methanesulfonamide
CID 3329134
3-amino-4-[benzyl(2-hydroxyethyl)sulfamoyl]benzamide
CID 113265345
3-amino-N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111629
3-amino-N-(3-hydroxypropyl)-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide
CID 61126800
3-amino-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-methylpyrazole-4-sulfonamide
CID 107860621
N-benzyl-4,5-dibromo-N-(2-hydroxyethyl)thiophene-2-sulfonamide
CID 23855426
N-benzyl-2,5-dibromo-N-(2-hydroxyethyl)thiophene-3-sulfonamide
CID 62114424
N-benzyl-N-(2-hydroxyethyl)-8-methylquinoline-5-sulfonamide
CID 113317123

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide?
The IUPAC name of 3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide (CID 61110904) is 3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for 3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for 3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)N(CCO)Cc2ccccc2)c(N)n1.
What is the InChIKey of 3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide?
The InChIKey is ZXAQIVNBJLJLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-16-10-12(13(14)15-16)21(19,20)17(7-8-18)9-11-5-3-2-4-6-11/h2-6,10,18H,7-9H2,1H3,(H2,14,15).
What are the key properties of 3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide?
3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide has a molecular weight of 310.38 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-benzyl-N-(2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 61110904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).