3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide

C14H21ClN2O2S — CID 114380029

IUPAC3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)(C)C)S(=O)(=O)c1cc(Cl)cc(N)c1C
InChIInChI=1S/C14H21ClN2O2S/c1-6-7-17(14(3,4)5)20(18,19)13-9-11(15)8-12(16)10(13)2/h6,8-9H,1,7,16H2,2-5H3
InChIKeyALRACUORYZLEHX-UHFFFAOYSA-N
MW316.85 g/mol
LogP3.21
Rot. Bonds4

About 3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide

3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 114380029) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID114380029
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)(C)C)S(=O)(=O)c1cc(Cl)cc(N)c1C
InChIInChI=1S/C14H21ClN2O2S/c1-6-7-17(14(3,4)5)20(18,19)13-9-11(15)8-12(16)10(13)2/h6,8-9H,1,7,16H2,2-5H3
InChIKeyALRACUORYZLEHX-UHFFFAOYSA-N
XLogP3.21
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide (CID 114380029) is 3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(C(C)(C)C)S(=O)(=O)c1cc(Cl)cc(N)c1C.
What is the InChIKey of 3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is ALRACUORYZLEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-6-7-17(14(3,4)5)20(18,19)13-9-11(15)8-12(16)10(13)2/h6,8-9H,1,7,16H2,2-5H3.
What are the key properties of 3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide?
3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 316.85 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-tert-butyl-5-chloro-2-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 114380029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).