(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine

C16H23N3O3S — CID 97322884

IUPAC(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESCOc1cc([C@H](C)N[C@@H](C)c2cnn(C)c2)ccc1S(C)(=O)=O
InChIInChI=1S/C16H23N3O3S/c1-11(18-12(2)14-9-17-19(3)10-14)13-6-7-16(23(5,20)21)15(8-13)22-4/h6-12,18H,1-5H3/t11-,12-/m0/s1
InChIKeyYSDLQKYQOGMMJX-RYUDHWBXSA-N
MW337.45 g/mol
LogP2.24
Rot. Bonds6

About (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine

(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine (PubChem CID 97322884) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine
PubChem CID97322884
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESCOc1cc([C@H](C)N[C@@H](C)c2cnn(C)c2)ccc1S(C)(=O)=O
InChIInChI=1S/C16H23N3O3S/c1-11(18-12(2)14-9-17-19(3)10-14)13-6-7-16(23(5,20)21)15(8-13)22-4/h6-12,18H,1-5H3/t11-,12-/m0/s1
InChIKeyYSDLQKYQOGMMJX-RYUDHWBXSA-N
XLogP2.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 97322885
(1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine
CID 97108344
(1S)-1-cyclobutyl-N-[(1S)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine
CID 97108341
(1R)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]ethanamine
CID 97229251
N-methyl-3-[(1S)-1-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]benzenesulfonamide
CID 97231398
N-[4-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]phenyl]ethanesulfonamide
CID 75428354
1-(3-fluoro-4-methylsulfonylphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]ethanamine
CID 166237203
5-chloro-2-methoxy-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 35276397
(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 97230685
1-(1-methylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 119138531
methyl 2-[1-(1-methylpyrazol-4-yl)ethylamino]-2-phenylacetate
CID 62108797
1-(5-chloro-2-methoxyphenyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 45147188

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The IUPAC name of (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine (CID 97322884) is (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine is COc1cc([C@H](C)N[C@@H](C)c2cnn(C)c2)ccc1S(C)(=O)=O.
What is the InChIKey of (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The InChIKey is YSDLQKYQOGMMJX-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-11(18-12(2)14-9-17-19(3)10-14)13-6-7-16(23(5,20)21)15(8-13)22-4/h6-12,18H,1-5H3/t11-,12-/m0/s1.
What are the key properties of (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine?
(1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine has a molecular weight of 337.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxy-4-methylsulfonylphenyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]ethanamine is sourced from PubChem (CID 97322884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).