2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine

C18H23NO4S — CID 112539201

IUPAC2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine
SMILESCCOc1cc(CC(CN)S(=O)(=O)c2ccccc2)ccc1OC
InChIInChI=1S/C18H23NO4S/c1-3-23-18-12-14(9-10-17(18)22-2)11-16(13-19)24(20,21)15-7-5-4-6-8-15/h4-10,12,16H,3,11,13,19H2,1-2H3
InChIKeyJJTBAEPWQLYQGR-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.44
Rot. Bonds8

About 2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine

2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine (PubChem CID 112539201) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine
PubChem CID112539201
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine
SMILESCCOc1cc(CC(CN)S(=O)(=O)c2ccccc2)ccc1OC
InChIInChI=1S/C18H23NO4S/c1-3-23-18-12-14(9-10-17(18)22-2)11-16(13-19)24(20,21)15-7-5-4-6-8-15/h4-10,12,16H,3,11,13,19H2,1-2H3
InChIKeyJJTBAEPWQLYQGR-UHFFFAOYSA-N
XLogP2.44
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzenesulfonyl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine
CID 112539196
3-(3-ethoxy-4-methoxyphenyl)-2-(4-propan-2-ylphenyl)propan-1-amine
CID 83973107
3-(3-butoxy-4-methoxyphenyl)-2-(2-methoxyphenyl)propan-1-amine
CID 83974356
3-(3,4-diethoxyphenyl)-2-(2-methoxy-5-methylphenyl)propan-1-amine
CID 83974597
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 84752900
4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene
CID 82161430
2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine
CID 83976271
3-(3,4-diethoxyphenyl)-2-(3-methoxyphenyl)propan-1-amine
CID 83972590
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
3-(4-ethoxy-3-methoxyphenyl)-2-(2-ethoxy-5-methylphenyl)propan-1-amine
CID 83974529
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
3-(3-ethoxy-4-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951268

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine?
The IUPAC name of 2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine (CID 112539201) is 2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine?
The canonical SMILES for 2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine is CCOc1cc(CC(CN)S(=O)(=O)c2ccccc2)ccc1OC.
What is the InChIKey of 2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine?
The InChIKey is JJTBAEPWQLYQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-3-23-18-12-14(9-10-17(18)22-2)11-16(13-19)24(20,21)15-7-5-4-6-8-15/h4-10,12,16H,3,11,13,19H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine?
2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine has a molecular weight of 349.45 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine is sourced from PubChem (CID 112539201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).