3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide

C12H13BrClN3O2S2 — CID 63239008

IUPAC3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1csc(CCNS(=O)(=O)c2cc(Cl)cc(N)c2Br)n1
InChIInChI=1S/C12H13BrClN3O2S2/c1-7-6-20-11(17-7)2-3-16-21(18,19)10-5-8(14)4-9(15)12(10)13/h4-6,16H,2-3,15H2,1H3
InChIKeyDAOAYVJCNSBCAG-UHFFFAOYSA-N
MW410.75 g/mol
LogP2.97
Rot. Bonds5

About 3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide

3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide (PubChem CID 63239008) has the molecular formula C12H13BrClN3O2S2 and a molecular weight of 410.75 g/mol. Its IUPAC name is 3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
PubChem CID63239008
Molecular FormulaC12H13BrClN3O2S2
Molecular Weight410.75 g/mol
Exact Mass408.93
IUPAC Name3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1csc(CCNS(=O)(=O)c2cc(Cl)cc(N)c2Br)n1
InChIInChI=1S/C12H13BrClN3O2S2/c1-7-6-20-11(17-7)2-3-16-21(18,19)10-5-8(14)4-9(15)12(10)13/h4-6,16H,2-3,15H2,1H3
InChIKeyDAOAYVJCNSBCAG-UHFFFAOYSA-N
XLogP2.97
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.75
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-bromo-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 63238661
2,5-dibromo-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 81434950
3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 62057704
4-amino-2,6-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 79570352
3-amino-5-chloro-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 106034093
3-amino-2-bromo-5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64519149
N-[2-[(3-amino-2-bromo-5-chlorophenyl)sulfonylamino]ethyl]acetamide
CID 62957416
3-amino-2-bromo-5-chloro-N-hexylbenzenesulfonamide
CID 55153848
3-amino-2-bromo-5-chloro-N-(3-methoxypropyl)benzenesulfonamide
CID 55152906
3-[(3-amino-2-bromo-5-chlorophenyl)sulfonylamino]-N-methylpropanamide
CID 62955849
3-amino-2-bromo-5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 62957769
3-amino-2-bromo-5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 62956542

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide (CID 63239008) is 3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide is Cc1csc(CCNS(=O)(=O)c2cc(Cl)cc(N)c2Br)n1.
What is the InChIKey of 3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is DAOAYVJCNSBCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O2S2/c1-7-6-20-11(17-7)2-3-16-21(18,19)10-5-8(14)4-9(15)12(10)13/h4-6,16H,2-3,15H2,1H3.
What are the key properties of 3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 410.75 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-5-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 63239008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).