N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide

C17H25N3O3S — CID 52508835

IUPACN-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCOc1ccc(CC[C@@H](C)NS(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C17H25N3O3S/c1-12(6-7-15-8-10-16(23-5)11-9-15)19-24(21,22)17-13(2)18-20(4)14(17)3/h8-12,19H,6-7H2,1-5H3/t12-/m1/s1
InChIKeyXKHLWNGDAAJLPZ-GFCCVEGCSA-N
MW351.47 g/mol
LogP2.35
Rot. Bonds7

About N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 52508835) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID52508835
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC NameN-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCOc1ccc(CC[C@@H](C)NS(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C17H25N3O3S/c1-12(6-7-15-8-10-16(23-5)11-9-15)19-24(21,22)17-13(2)18-20(4)14(17)3/h8-12,19H,6-7H2,1-5H3/t12-/m1/s1
InChIKeyXKHLWNGDAAJLPZ-GFCCVEGCSA-N
XLogP2.35
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2,6-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 133166471
2-(4-methoxyphenoxy)-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylacetohydrazide
CID 8822984
N-[2-(2,5-dimethoxyphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 47070256
N-[(3-methoxyphenyl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 5156843
methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate
CID 43408373
3-(4-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 115580267
N-[2-(4-methoxyphenoxy)ethyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 55434480
N-ethyl-2-[4-(4-methoxyphenyl)butan-2-ylamino]ethanesulfonamide
CID 103901936
N-(4-methoxybutan-2-yl)-3,5-dimethyl-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 106067618
4-(4-methoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]butan-2-amine
CID 63002181
(2R)-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 7445911
N-[4-(4-methoxyphenyl)butan-2-yl]-2,5-dimethylpyrrol-1-amine
CID 79090719

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 52508835) is N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide is COc1ccc(CC[C@@H](C)NS(=O)(=O)c2c(C)nn(C)c2C)cc1.
What is the InChIKey of N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is XKHLWNGDAAJLPZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-12(6-7-15-8-10-16(23-5)11-9-15)19-24(21,22)17-13(2)18-20(4)14(17)3/h8-12,19H,6-7H2,1-5H3/t12-/m1/s1.
What are the key properties of N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 351.47 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 52508835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).