N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide

C19H18BrN3O4S2 — CID 53080447

IUPACN-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide
SMILESO=C(Cn1c(=O)sc2cc(S(=O)(=O)Nc3cccc(Br)c3)ccc21)N1CCCC1
InChIInChI=1S/C19H18BrN3O4S2/c20-13-4-3-5-14(10-13)21-29(26,27)15-6-7-16-17(11-15)28-19(25)23(16)12-18(24)22-8-1-2-9-22/h3-7,10-11,21H,1-2,8-9,12H2
InChIKeyPWVCYMSZELEWNT-UHFFFAOYSA-N
MW496.41 g/mol
LogP3.25
Rot. Bonds5

About N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide

N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 53080447) has the molecular formula C19H18BrN3O4S2 and a molecular weight of 496.41 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID53080447
Molecular FormulaC19H18BrN3O4S2
Molecular Weight496.41 g/mol
Exact Mass494.99
IUPAC NameN-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide
SMILESO=C(Cn1c(=O)sc2cc(S(=O)(=O)Nc3cccc(Br)c3)ccc21)N1CCCC1
InChIInChI=1S/C19H18BrN3O4S2/c20-13-4-3-5-14(10-13)21-29(26,27)15-6-7-16-17(11-15)28-19(25)23(16)12-18(24)22-8-1-2-9-22/h3-7,10-11,21H,1-2,8-9,12H2
InChIKeyPWVCYMSZELEWNT-UHFFFAOYSA-N
XLogP3.25
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide
CID 53080446
N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide
CID 53080417
N-(3-chlorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080986
3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 53007192
N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53080479
N-(4-methoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53080466
N-(3-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728280
3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 807438
N-(2,4-difluorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080996
N-(3-chlorophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100722674
N-cyclopentyl-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080995
N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53081054

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide (CID 53080447) is N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide is O=C(Cn1c(=O)sc2cc(S(=O)(=O)Nc3cccc(Br)c3)ccc21)N1CCCC1.
What is the InChIKey of N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is PWVCYMSZELEWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4S2/c20-13-4-3-5-14(10-13)21-29(26,27)15-6-7-16-17(11-15)28-19(25)23(16)12-18(24)22-8-1-2-9-22/h3-7,10-11,21H,1-2,8-9,12H2.
What are the key properties of N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide?
N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 496.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 53080447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).