1-(3,5-dimethoxyanilino)propane-1-sulfonic acid

C11H17NO5S — CID 22328435

IUPAC1-(3,5-dimethoxyanilino)propane-1-sulfonic acid
SMILESCCC(Nc1cc(OC)cc(OC)c1)S(=O)(=O)O
InChIInChI=1S/C11H17NO5S/c1-4-11(18(13,14)15)12-8-5-9(16-2)7-10(6-8)17-3/h5-7,11-12H,4H2,1-3H3,(H,13,14,15)
InChIKeyQXHFVXIQUAOLNU-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.74
Rot. Bonds6

About 1-(3,5-dimethoxyanilino)propane-1-sulfonic acid

1-(3,5-dimethoxyanilino)propane-1-sulfonic acid (PubChem CID 22328435) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(3,5-dimethoxyanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(3,5-dimethoxyanilino)propane-1-sulfonic acid
PubChem CID22328435
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name1-(3,5-dimethoxyanilino)propane-1-sulfonic acid
SMILESCCC(Nc1cc(OC)cc(OC)c1)S(=O)(=O)O
InChIInChI=1S/C11H17NO5S/c1-4-11(18(13,14)15)12-8-5-9(16-2)7-10(6-8)17-3/h5-7,11-12H,4H2,1-3H3,(H,13,14,15)
InChIKeyQXHFVXIQUAOLNU-UHFFFAOYSA-N
XLogP1.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid
CID 139491459
(2S)-2-(3,5-dimethoxyanilino)propanoic acid
CID 54357232
2-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide
CID 77025318
3-(3,5-dimethoxyanilino)butanoic acid
CID 43536666
methyl 3-(3,5-dimethoxyanilino)butanoate
CID 43536667
methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate
CID 102204758
N-(2,6-dimethylheptan-4-yl)-3,5-dimethoxyaniline
CID 28531809
N-(3,5-dimethoxyphenyl)-2-phenylbutanamide
CID 2924276
3-chloro-N-(3,5-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 2764507
dimethyl 2-(1-anilinopropylsulfonyl)propanedioate
CID 156704619
(2R)-2-(3,5-dimethoxyanilino)-N-phenylpropanamide
CID 40938038
N-(3,5-dimethoxyphenyl)-4-(ethylamino)butane-1-sulfonamide
CID 106058751

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyanilino)propane-1-sulfonic acid?
The IUPAC name of 1-(3,5-dimethoxyanilino)propane-1-sulfonic acid (CID 22328435) is 1-(3,5-dimethoxyanilino)propane-1-sulfonic acid.
What is the SMILES notation for 1-(3,5-dimethoxyanilino)propane-1-sulfonic acid?
The canonical SMILES for 1-(3,5-dimethoxyanilino)propane-1-sulfonic acid is CCC(Nc1cc(OC)cc(OC)c1)S(=O)(=O)O.
What is the InChIKey of 1-(3,5-dimethoxyanilino)propane-1-sulfonic acid?
The InChIKey is QXHFVXIQUAOLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-4-11(18(13,14)15)12-8-5-9(16-2)7-10(6-8)17-3/h5-7,11-12H,4H2,1-3H3,(H,13,14,15).
What are the key properties of 1-(3,5-dimethoxyanilino)propane-1-sulfonic acid?
1-(3,5-dimethoxyanilino)propane-1-sulfonic acid has a molecular weight of 275.33 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyanilino)propane-1-sulfonic acid is sourced from PubChem (CID 22328435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).