3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide

C12H16ClNO4S — CID 115754667

IUPAC3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCO)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H16ClNO4S/c1-3-6-14(7-8-15)19(16,17)10-4-5-12(18-2)11(13)9-10/h3-5,9,15H,1,6-8H2,2H3
InChIKeySLMHZUUABLSNMG-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.52
Rot. Bonds7

About 3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide

3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide (PubChem CID 115754667) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
PubChem CID115754667
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCO)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H16ClNO4S/c1-3-6-14(7-8-15)19(16,17)10-4-5-12(18-2)11(13)9-10/h3-5,9,15H,1,6-8H2,2H3
InChIKeySLMHZUUABLSNMG-UHFFFAOYSA-N
XLogP1.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115622115
N-(2-hydroxyethyl)-2,5-dimethoxy-N-prop-2-enylbenzenesulfonamide
CID 115754601
3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 107090912
5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115754627
4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
CID 111117899
3-chloro-N-(2-chlorophenyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100510758
3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340012
3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100513696
3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide
CID 107090854
3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100513141
4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide
CID 107091607
4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 115754612

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide (CID 115754667) is 3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide is C=CCN(CCO)S(=O)(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide?
The InChIKey is SLMHZUUABLSNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-3-6-14(7-8-15)19(16,17)10-4-5-12(18-2)11(13)9-10/h3-5,9,15H,1,6-8H2,2H3.
What are the key properties of 3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide?
3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide has a molecular weight of 305.78 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 115754667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).