4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

C14H20ClNO2S — CID 54877174

IUPAC4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C14H20ClNO2S/c1-4-11-16(12(2)3)19(17,18)14-7-5-13(6-8-14)9-10-15/h4-8,12H,1,9-11H2,2-3H3
InChIKeyIEXSYPUQFYSYAY-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.05
Rot. Bonds7

About 4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (PubChem CID 54877174) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
PubChem CID54877174
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C14H20ClNO2S/c1-4-11-16(12(2)3)19(17,18)14-7-5-13(6-8-14)9-10-15/h4-8,12H,1,9-11H2,2-3H3
InChIKeyIEXSYPUQFYSYAY-UHFFFAOYSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43662620
4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 63409305
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986
N-propan-2-yl-N-prop-2-enyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422322
4-(3-chloropropyl)-N-(cyclopropylmethyl)-N-propan-2-ylbenzenesulfonamide
CID 62924163
3-amino-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61116253
4-(3-chloropropyl)-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 62924340
3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 115421355
4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 54877176
3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61116631
3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 63322234
2-amino-5-chloro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61115685

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (CID 54877174) is 4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is C=CCN(C(C)C)S(=O)(=O)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is IEXSYPUQFYSYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-4-11-16(12(2)3)19(17,18)14-7-5-13(6-8-14)9-10-15/h4-8,12H,1,9-11H2,2-3H3.
What are the key properties of 4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 301.84 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 54877174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).