3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide

C15H23ClN2O2S — CID 82879990

IUPAC3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)(C)C)S(=O)(=O)c1cc(Cl)cc(CN)c1C
InChIInChI=1S/C15H23ClN2O2S/c1-6-7-18(15(3,4)5)21(19,20)14-9-13(16)8-12(10-17)11(14)2/h6,8-9H,1,7,10,17H2,2-5H3
InChIKeyBNAFFYBIFQWHHU-UHFFFAOYSA-N
MW330.88 g/mol
LogP3.08
Rot. Bonds5

About 3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide

3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 82879990) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID82879990
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)(C)C)S(=O)(=O)c1cc(Cl)cc(CN)c1C
InChIInChI=1S/C15H23ClN2O2S/c1-6-7-18(15(3,4)5)21(19,20)14-9-13(16)8-12(10-17)11(14)2/h6,8-9H,1,7,10,17H2,2-5H3
InChIKeyBNAFFYBIFQWHHU-UHFFFAOYSA-N
XLogP3.08
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide (CID 82879990) is 3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(C(C)(C)C)S(=O)(=O)c1cc(Cl)cc(CN)c1C.
What is the InChIKey of 3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is BNAFFYBIFQWHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-6-7-18(15(3,4)5)21(19,20)14-9-13(16)8-12(10-17)11(14)2/h6,8-9H,1,7,10,17H2,2-5H3.
What are the key properties of 3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide?
3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 330.88 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 82879990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).