3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate

C19H22NO5S- — CID 4645944

IUPAC3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCC(C)Oc1ccc(C(CC(=O)[O-])NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C19H23NO5S/c1-14(2)25-17-10-8-16(9-11-17)18(12-19(21)22)20-26(23,24)13-15-6-4-3-5-7-15/h3-11,14,18,20H,12-13H2,1-2H3,(H,21,22)/p-1
InChIKeyJOQGFNSDXDJEFG-UHFFFAOYSA-M
MW376.45 g/mol
LogP1.77
Rot. Bonds9

About 3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate

3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate (PubChem CID 4645944) has the molecular formula C19H22NO5S- and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate.

Molecular Properties

Compound Name3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate
PubChem CID4645944
Molecular FormulaC19H22NO5S-
Molecular Weight376.45 g/mol
Exact Mass376.12
IUPAC Name3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCC(C)Oc1ccc(C(CC(=O)[O-])NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C19H23NO5S/c1-14(2)25-17-10-8-16(9-11-17)18(12-19(21)22)20-26(23,24)13-15-6-4-3-5-7-15/h3-11,14,18,20H,12-13H2,1-2H3,(H,21,22)/p-1
InChIKeyJOQGFNSDXDJEFG-UHFFFAOYSA-M
XLogP1.77
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 1266545
(3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 7044840
N-[1-(4-methoxyphenyl)-2-methylpropyl]-1-phenylmethanesulfonamide
CID 51249152
(3R)-3-[[4-[(2R)-butan-2-yl]phenyl]sulfonylamino]-3-phenylpropanoate
CID 6972924
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 5058619
3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3237642
(3R)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
CID 6925629
(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 1262069
(3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
CID 6925632
3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109
bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126492735
2-anilino-2-(4-propan-2-yloxyphenyl)ethanol
CID 61047340

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate?
The IUPAC name of 3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate (CID 4645944) is 3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate.
What is the SMILES notation for 3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate?
The canonical SMILES for 3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate is CC(C)Oc1ccc(C(CC(=O)[O-])NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate?
The InChIKey is JOQGFNSDXDJEFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23NO5S/c1-14(2)25-17-10-8-16(9-11-17)18(12-19(21)22)20-26(23,24)13-15-6-4-3-5-7-15/h3-11,14,18,20H,12-13H2,1-2H3,(H,21,22)/p-1.
What are the key properties of 3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate?
3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate has a molecular weight of 376.45 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate is sourced from PubChem (CID 4645944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).