3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid

C12H19NO4S — CID 139885461

IUPAC3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid
SMILESCCN(CCCS(=O)(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C12H19NO4S/c1-3-13(9-4-10-18(14,15)16)11-5-7-12(17-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,14,15,16)
InChIKeyVIQBWVCHXAPUIV-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.80
Rot. Bonds7

About 3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid

3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid (PubChem CID 139885461) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid
PubChem CID139885461
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid
SMILESCCN(CCCS(=O)(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C12H19NO4S/c1-3-13(9-4-10-18(14,15)16)11-5-7-12(17-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,14,15,16)
InChIKeyVIQBWVCHXAPUIV-UHFFFAOYSA-N
XLogP1.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N'-(2-ethylsulfonylethyl)-N'-(4-methoxyphenyl)propane-1,3-diamine
CID 43807496
3-(4-amino-N-butylanilino)propane-1-sulfonic acid
CID 4614654
4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 10692193
3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride
CID 88744843
sodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate
CID 87849991
N-ethyl-N-(2-methoxyethyl)-4-(4-methoxyphenoxy)aniline
CID 134547003
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
N-ethyl-4-methoxy-N-(3-naphthalen-2-yloxypropyl)aniline
CID 10427088
1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)urea
CID 108866363
N,N-diethyl-4-[(4-methoxyphenyl)diazenyl]aniline
CID 10589059
4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid
CID 146021321
N-ethyl-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 138518716

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid?
The IUPAC name of 3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid (CID 139885461) is 3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid?
The canonical SMILES for 3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid is CCN(CCCS(=O)(=O)O)c1ccc(OC)cc1.
What is the InChIKey of 3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid?
The InChIKey is VIQBWVCHXAPUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-3-13(9-4-10-18(14,15)16)11-5-7-12(17-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,14,15,16).
What are the key properties of 3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid?
3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid has a molecular weight of 273.35 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid is sourced from PubChem (CID 139885461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).