3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid

C20H16N2O4S — CID 10691192

IUPAC3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
SMILESN#Cc1cccc(CC(NS(=O)(=O)c2cccc3ccccc23)C(=O)O)c1
InChIInChI=1S/C20H16N2O4S/c21-13-15-6-3-5-14(11-15)12-18(20(23)24)22-27(25,26)19-10-4-8-16-7-1-2-9-17(16)19/h1-11,18,22H,12H2,(H,23,24)
InChIKeyQLASCPBUUNWPPW-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.69
Rot. Bonds6

About 3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid

3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid (PubChem CID 10691192) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
PubChem CID10691192
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
SMILESN#Cc1cccc(CC(NS(=O)(=O)c2cccc3ccccc23)C(=O)O)c1
InChIInChI=1S/C20H16N2O4S/c21-13-15-6-3-5-14(11-15)12-18(20(23)24)22-27(25,26)19-10-4-8-16-7-1-2-9-17(16)19/h1-11,18,22H,12H2,(H,23,24)
InChIKeyQLASCPBUUNWPPW-UHFFFAOYSA-N
XLogP2.69
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
N-[(2S)-3-oxo-1-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 35399383
(2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid
CID 11510839
3-(3-cyanophenyl)-2-naphthalen-1-ylpropanoic acid
CID 82140892
4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid
CID 22476015
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate
CID 101179363
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid
CID 57247181
(2R)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 103862696
2-methyl-3-(naphthalen-1-ylsulfonylamino)butanoic acid
CID 114795460
2-(naphthalen-1-ylsulfonylamino)octanoic acid
CID 102208300

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid?
The IUPAC name of 3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid (CID 10691192) is 3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid is N#Cc1cccc(CC(NS(=O)(=O)c2cccc3ccccc23)C(=O)O)c1.
What is the InChIKey of 3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid?
The InChIKey is QLASCPBUUNWPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c21-13-15-6-3-5-14(11-15)12-18(20(23)24)22-27(25,26)19-10-4-8-16-7-1-2-9-17(16)19/h1-11,18,22H,12H2,(H,23,24).
What are the key properties of 3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid?
3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid has a molecular weight of 380.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 10691192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).