N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide

C21H32N4O3S — CID 46353507

IUPACN-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide
SMILESCCn1nc(C)c(CCN(C)S(=O)(=O)c2ccc(NC(=O)CC(C)C)cc2)c1C
InChIInChI=1S/C21H32N4O3S/c1-7-25-17(5)20(16(4)23-25)12-13-24(6)29(27,28)19-10-8-18(9-11-19)22-21(26)14-15(2)3/h8-11,15H,7,12-14H2,1-6H3,(H,22,26)
InChIKeyXQWQQVKJCBOIMN-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.37
Rot. Bonds9

About N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide

N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide (PubChem CID 46353507) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide
PubChem CID46353507
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC NameN-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide
SMILESCCn1nc(C)c(CCN(C)S(=O)(=O)c2ccc(NC(=O)CC(C)C)cc2)c1C
InChIInChI=1S/C21H32N4O3S/c1-7-25-17(5)20(16(4)23-25)12-13-24(6)29(27,28)19-10-8-18(9-11-19)22-21(26)14-15(2)3/h8-11,15H,7,12-14H2,1-6H3,(H,22,26)
InChIKeyXQWQQVKJCBOIMN-UHFFFAOYSA-N
XLogP3.37
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]sulfamoyl]phenyl]butanamide
CID 46353509
N-[4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]sulfamoyl]phenyl]propanamide
CID 46353506
N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide
CID 38950843
(2S)-1-acetyl-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N,2-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 92875764
3-(3,4-dimethylphenyl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea
CID 53086282
N,4-dimethyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 46353456
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 55413518
N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 33182512
3-methyl-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]butanamide
CID 959379
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 55427343
3-methyl-N-[4-[3-methylbutanoyl(pyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 3649370
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide
CID 166215592

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide (CID 46353507) is N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide is CCn1nc(C)c(CCN(C)S(=O)(=O)c2ccc(NC(=O)CC(C)C)cc2)c1C.
What is the InChIKey of N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide?
The InChIKey is XQWQQVKJCBOIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-7-25-17(5)20(16(4)23-25)12-13-24(6)29(27,28)19-10-8-18(9-11-19)22-21(26)14-15(2)3/h8-11,15H,7,12-14H2,1-6H3,(H,22,26).
What are the key properties of N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide?
N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide has a molecular weight of 420.58 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylsulfamoyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 46353507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).