3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide

C13H18ClNO4S — CID 107090912

IUPAC3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCOC)S(=O)(=O)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-3-6-15(7-8-19-2)20(17,18)12-5-4-11(10-16)13(14)9-12/h3-5,9,16H,1,6-8,10H2,2H3
InChIKeyJREOSVCSJNFPNP-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.66
Rot. Bonds8

About 3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide

3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide (PubChem CID 107090912) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
PubChem CID107090912
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCOC)S(=O)(=O)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-3-6-15(7-8-19-2)20(17,18)12-5-4-11(10-16)13(14)9-12/h3-5,9,16H,1,6-8,10H2,2H3
InChIKeyJREOSVCSJNFPNP-UHFFFAOYSA-N
XLogP1.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.66
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

3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide
CID 107090854
3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115754667
4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide
CID 107091607
3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340012
3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide
CID 103339915
1-ethyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylpyrrole-3-sulfonamide
CID 103340591
2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340564
N-(2-methoxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide
CID 103340514
N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115622115
3-chloro-N,N-bis(cyclopropylmethyl)-4-(hydroxymethyl)benzenesulfonamide
CID 107090799
2-hydroxy-N-(2-methoxyethyl)-N-prop-2-enylethanesulfonamide
CID 103339659
3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61126076

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide (CID 107090912) is 3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide is C=CCN(CCOC)S(=O)(=O)c1ccc(CO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
The InChIKey is JREOSVCSJNFPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-3-6-15(7-8-19-2)20(17,18)12-5-4-11(10-16)13(14)9-12/h3-5,9,16H,1,6-8,10H2,2H3.
What are the key properties of 3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide has a molecular weight of 319.81 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 107090912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).