N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide

C14H9BrCl2N2O2S2 — CID 32944440

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide
SMILESO=S(=O)(NCc1nc2ccccc2s1)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C14H9BrCl2N2O2S2/c15-8-5-9(16)14(10(17)6-8)23(20,21)18-7-13-19-11-3-1-2-4-12(11)22-13/h1-6,18H,7H2
InChIKeyDKODCJQHOKPZBR-UHFFFAOYSA-N
MW452.18 g/mol
LogP4.84
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide

N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide (PubChem CID 32944440) has the molecular formula C14H9BrCl2N2O2S2 and a molecular weight of 452.18 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide
PubChem CID32944440
Molecular FormulaC14H9BrCl2N2O2S2
Molecular Weight452.18 g/mol
Exact Mass449.87
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide
SMILESO=S(=O)(NCc1nc2ccccc2s1)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C14H9BrCl2N2O2S2/c15-8-5-9(16)14(10(17)6-8)23(20,21)18-7-13-19-11-3-1-2-4-12(11)22-13/h1-6,18H,7H2
InChIKeyDKODCJQHOKPZBR-UHFFFAOYSA-N
XLogP4.84
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.18
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2,3-dichlorobenzenesulfonamide
CID 32944413
N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide
CID 39622457
N-(1,3-benzothiazol-2-ylmethyl)methanesulfonamide
CID 60681450
N-(1,3-benzothiazol-2-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 32944502
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide
CID 27664967
4-bromo-2,6-dichloro-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
CID 113431404
N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide
CID 31100943
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
1,3-benzothiazol-2-ylmethanesulfonamide
CID 79818870
2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66460240
2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole
CID 66460949
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea
CID 55748105

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide (CID 32944440) is N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide is O=S(=O)(NCc1nc2ccccc2s1)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide?
The InChIKey is DKODCJQHOKPZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2O2S2/c15-8-5-9(16)14(10(17)6-8)23(20,21)18-7-13-19-11-3-1-2-4-12(11)22-13/h1-6,18H,7H2.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide?
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide has a molecular weight of 452.18 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide is sourced from PubChem (CID 32944440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).