(2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine

C16H23N3O3S — CID 95346111

IUPAC(2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCOc1cccc(S(=O)(=O)CCN[C@@H](C)[C@@H](C)n2cccn2)c1
InChIInChI=1S/C16H23N3O3S/c1-13(14(2)19-10-5-8-18-19)17-9-11-23(20,21)16-7-4-6-15(12-16)22-3/h4-8,10,12-14,17H,9,11H2,1-3H3/t13-,14+/m0/s1
InChIKeyLZVKHYDELRRBQA-UONOGXRCSA-N
MW337.45 g/mol
LogP1.90
Rot. Bonds8

About (2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine

(2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95346111) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine
PubChem CID95346111
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCOc1cccc(S(=O)(=O)CCN[C@@H](C)[C@@H](C)n2cccn2)c1
InChIInChI=1S/C16H23N3O3S/c1-13(14(2)19-10-5-8-18-19)17-9-11-23(20,21)16-7-4-6-15(12-16)22-3/h4-8,10,12-14,17H,9,11H2,1-3H3/t13-,14+/m0/s1
InChIKeyLZVKHYDELRRBQA-UONOGXRCSA-N
XLogP1.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine
CID 95345902
(2S,3R)-N-(2-methylsulfonylethyl)-3-pyrazol-1-ylbutan-2-amine
CID 95613999
(2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95277535
1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene
CID 64643692
(2R,3S)-N-(2-phenylethyl)-3-pyrazol-1-ylbutan-2-amine
CID 95346375
1-methoxy-3-(4-methylheptylsulfonyl)benzene
CID 143090570
3-methoxy-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide
CID 121135064
3-(3-methoxyphenyl)sulfonylpropanoic acid
CID 16786519
1-(fluoromethylsulfonyl)-3-methoxybenzene
CID 84721809
(2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95759601
6-[2-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 95613898
N-(3-amino-2-methylpropyl)-3-methoxybenzenesulfonamide
CID 115271577

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine (CID 95346111) is (2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine is COc1cccc(S(=O)(=O)CCN[C@@H](C)[C@@H](C)n2cccn2)c1.
What is the InChIKey of (2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is LZVKHYDELRRBQA-UONOGXRCSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-13(14(2)19-10-5-8-18-19)17-9-11-23(20,21)16-7-4-6-15(12-16)22-3/h4-8,10,12-14,17H,9,11H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine?
(2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 337.45 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95346111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).