3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide

C12H18BrClN2O2S — CID 55153097

IUPAC3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide
SMILESCCCN(C(C)C)S(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C12H18BrClN2O2S/c1-4-5-16(8(2)3)19(17,18)11-7-9(14)6-10(15)12(11)13/h6-8H,4-5,15H2,1-3H3
InChIKeyDRMBUXXVNMIGLN-UHFFFAOYSA-N
MW369.71 g/mol
LogP3.49
Rot. Bonds5

About 3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide

3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide (PubChem CID 55153097) has the molecular formula C12H18BrClN2O2S and a molecular weight of 369.71 g/mol. Its IUPAC name is 3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide
PubChem CID55153097
Molecular FormulaC12H18BrClN2O2S
Molecular Weight369.71 g/mol
Exact Mass368.00
IUPAC Name3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide
SMILESCCCN(C(C)C)S(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C12H18BrClN2O2S/c1-4-5-16(8(2)3)19(17,18)11-7-9(14)6-10(15)12(11)13/h6-8H,4-5,15H2,1-3H3
InChIKeyDRMBUXXVNMIGLN-UHFFFAOYSA-N
XLogP3.49
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.71
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide (CID 55153097) is 3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide is CCCN(C(C)C)S(=O)(=O)c1cc(Cl)cc(N)c1Br.
What is the InChIKey of 3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide?
The InChIKey is DRMBUXXVNMIGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2O2S/c1-4-5-16(8(2)3)19(17,18)11-7-9(14)6-10(15)12(11)13/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide?
3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide has a molecular weight of 369.71 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide is sourced from PubChem (CID 55153097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).