3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide

C13H18N4O3S — CID 43743967

IUPAC3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1NCc1c(C)n[nH]c1C
InChIInChI=1S/C13H18N4O3S/c1-8-11(9(2)17-16-8)7-15-12-6-10(21(14,18)19)4-5-13(12)20-3/h4-6,15H,7H2,1-3H3,(H,16,17)(H2,14,18,19)
InChIKeyKIQXMJPTKPOLQX-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.29
Rot. Bonds5

About 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide

3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide (PubChem CID 43743967) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide
PubChem CID43743967
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1NCc1c(C)n[nH]c1C
InChIInChI=1S/C13H18N4O3S/c1-8-11(9(2)17-16-8)7-15-12-6-10(21(14,18)19)4-5-13(12)20-3/h4-6,15H,7H2,1-3H3,(H,16,17)(H2,14,18,19)
InChIKeyKIQXMJPTKPOLQX-UHFFFAOYSA-N
XLogP1.29
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43682174
3-[(5-bromofuran-2-yl)methylamino]-4-methoxybenzenesulfonamide
CID 43743930
3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide
CID 102833850
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline
CID 43738227
3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide
CID 107441785
3-(tert-butylsulfamoylamino)-4-methoxybenzenesulfonamide
CID 114812448
4-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 43744201
4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43683897
3-(cyclopropylamino)-4-methoxybenzenesulfonamide
CID 103439129
N-(2-methoxy-5-sulfamoylphenyl)-2-(propan-2-ylamino)acetamide
CID 60842548
2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43644783
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 110685626

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide (CID 43743967) is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide is COc1ccc(S(N)(=O)=O)cc1NCc1c(C)n[nH]c1C.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide?
The InChIKey is KIQXMJPTKPOLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-8-11(9(2)17-16-8)7-15-12-6-10(21(14,18)19)4-5-13(12)20-3/h4-6,15H,7H2,1-3H3,(H,16,17)(H2,14,18,19).
What are the key properties of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide?
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 43743967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).