3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

C12H17FN2O4S — CID 114625181

IUPAC3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)N(CCO)C2CC2)cc1F
InChIInChI=1S/C12H17FN2O4S/c1-19-12-10(13)6-9(7-11(12)14)20(17,18)15(4-5-16)8-2-3-8/h6-8,16H,2-5,14H2,1H3
InChIKeyYQXIWCVJNXWWJM-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.56
Rot. Bonds6

About 3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (PubChem CID 114625181) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
PubChem CID114625181
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)N(CCO)C2CC2)cc1F
InChIInChI=1S/C12H17FN2O4S/c1-19-12-10(13)6-9(7-11(12)14)20(17,18)15(4-5-16)8-2-3-8/h6-8,16H,2-5,14H2,1H3
InChIKeyYQXIWCVJNXWWJM-UHFFFAOYSA-N
XLogP0.56
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-butyl-N-cyclopropyl-5-fluoro-4-methoxybenzenesulfonamide
CID 114625279
3-amino-N-cyclopropyl-N-(cyclopropylmethyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114625777
3-amino-N-cyclopropyl-N-(2-hydroxyethyl)-4,5-dimethylbenzenesulfonamide
CID 43577817
3-amino-N-cyclopentyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61140188
N-cyclopropyl-N-(2-hydroxyethyl)-3,4-dimethoxybenzenesulfonamide
CID 43577523
4-amino-N-cyclopentyl-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 81440815
3-amino-N-cyclopropyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61109405
3-amino-N-cyclopentyl-4-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61140381
3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114626217
3-amino-N-cyclobutyl-N-(3-hydroxypropyl)-4,5-dimethylbenzenesulfonamide
CID 102859099
3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 114625435
4-amino-N-cyclobutyl-2,6-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102859183

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (CID 114625181) is 3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is COc1c(N)cc(S(=O)(=O)N(CCO)C2CC2)cc1F.
What is the InChIKey of 3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The InChIKey is YQXIWCVJNXWWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-19-12-10(13)6-9(7-11(12)14)20(17,18)15(4-5-16)8-2-3-8/h6-8,16H,2-5,14H2,1H3.
What are the key properties of 3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide has a molecular weight of 304.34 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 114625181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).