N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide

C20H17BrN2O4S2 — CID 91010360

IUPACN-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CCn1c(O)ccc1O)c1sc2ccccc2c1Br
InChIInChI=1S/C20H17BrN2O4S2/c21-19-15-8-4-5-9-16(15)28-20(19)23(13-12-22-17(24)10-11-18(22)25)29(26,27)14-6-2-1-3-7-14/h1-11,24-25H,12-13H2
InChIKeyVFQBRCCLZPGXDJ-UHFFFAOYSA-N
MW493.40 g/mol
LogP4.77
Rot. Bonds6

About N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide

N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide (PubChem CID 91010360) has the molecular formula C20H17BrN2O4S2 and a molecular weight of 493.40 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide
PubChem CID91010360
Molecular FormulaC20H17BrN2O4S2
Molecular Weight493.40 g/mol
Exact Mass491.98
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CCn1c(O)ccc1O)c1sc2ccccc2c1Br
InChIInChI=1S/C20H17BrN2O4S2/c21-19-15-8-4-5-9-16(15)28-20(19)23(13-12-22-17(24)10-11-18(22)25)29(26,27)14-6-2-1-3-7-14/h1-11,24-25H,12-13H2
InChIKeyVFQBRCCLZPGXDJ-UHFFFAOYSA-N
XLogP4.77
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 66907122
4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid
CID 66907444
4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid
CID 66906908
N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 66906844
N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 66907283
4-amino-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907339
methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate
CID 66907336
N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 66907960
N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide
CID 76641653
N-(3-bromo-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907187
4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907092
N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione
CID 88861217

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide (CID 91010360) is N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide is O=S(=O)(c1ccccc1)N(CCn1c(O)ccc1O)c1sc2ccccc2c1Br.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide?
The InChIKey is VFQBRCCLZPGXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4S2/c21-19-15-8-4-5-9-16(15)28-20(19)23(13-12-22-17(24)10-11-18(22)25)29(26,27)14-6-2-1-3-7-14/h1-11,24-25H,12-13H2.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide has a molecular weight of 493.40 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 91010360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).