4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide

C13H19ClN2O2S — CID 107091607

IUPAC4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide
SMILESC=CCN(CCC)S(=O)(=O)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C13H19ClN2O2S/c1-3-7-16(8-4-2)19(17,18)12-6-5-11(10-15)13(14)9-12/h3,5-6,9H,1,4,7-8,10,15H2,2H3
InChIKeyCKPCYZKWEMBOMC-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.39
Rot. Bonds7

About 4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide

4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide (PubChem CID 107091607) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide
PubChem CID107091607
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide
SMILESC=CCN(CCC)S(=O)(=O)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C13H19ClN2O2S/c1-3-7-16(8-4-2)19(17,18)12-6-5-11(10-15)13(14)9-12/h3,5-6,9H,1,4,7-8,10,15H2,2H3
InChIKeyCKPCYZKWEMBOMC-UHFFFAOYSA-N
XLogP2.39
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 107090912
4-(aminomethyl)-3-chloro-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 113370372
3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115754667
3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide
CID 107091595
4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
CID 111117899
3-(aminomethyl)-5-chloro-2-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 82885435
N-butan-2-yl-2-[(3,4-dichlorophenyl)sulfonyl-prop-2-enylamino]acetamide
CID 4793636
3-(aminomethyl)-N,N-dipropylbenzenesulfonamide
CID 16791515
4-(aminomethyl)-3-chloro-N-(3-hydroxyphenyl)-N-methylbenzenesulfonamide
CID 107734208
4-chloro-N,N-dipropyl-3-(trifluoromethyl)benzenesulfonamide
CID 134017324
3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid
CID 82326536

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide (CID 107091607) is 4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide is C=CCN(CCC)S(=O)(=O)c1ccc(CN)c(Cl)c1.
What is the InChIKey of 4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide?
The InChIKey is CKPCYZKWEMBOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-3-7-16(8-4-2)19(17,18)12-6-5-11(10-15)13(14)9-12/h3,5-6,9H,1,4,7-8,10,15H2,2H3.
What are the key properties of 4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide?
4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide has a molecular weight of 302.83 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-chloro-N-prop-2-enyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 107091607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).