N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide

C22H18BrNO2S2 — CID 66907122

IUPACN-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CCc1ccccc1)c1sc2ccccc2c1Br
InChIInChI=1S/C22H18BrNO2S2/c23-21-19-13-7-8-14-20(19)27-22(21)24(16-15-17-9-3-1-4-10-17)28(25,26)18-11-5-2-6-12-18/h1-14H,15-16H2
InChIKeyCQHZSMQOLAVJNZ-UHFFFAOYSA-N
MW472.43 g/mol
LogP6.10
Rot. Bonds6

About N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide

N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 66907122) has the molecular formula C22H18BrNO2S2 and a molecular weight of 472.43 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
PubChem CID66907122
Molecular FormulaC22H18BrNO2S2
Molecular Weight472.43 g/mol
Exact Mass471.00
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CCc1ccccc1)c1sc2ccccc2c1Br
InChIInChI=1S/C22H18BrNO2S2/c23-21-19-13-7-8-14-20(19)27-22(21)24(16-15-17-9-3-1-4-10-17)28(25,26)18-11-5-2-6-12-18/h1-14H,15-16H2
InChIKeyCQHZSMQOLAVJNZ-UHFFFAOYSA-N
XLogP6.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.43
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide
CID 91010360
N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 66906844
4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid
CID 66907444
N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 66907283
4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid
CID 66906908
4-amino-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907339
N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 66907960
N-(3-bromo-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907187
methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate
CID 66907336
N-(1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 66907585
N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide
CID 76641653
4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907092

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide (CID 66907122) is N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide is O=S(=O)(c1ccccc1)N(CCc1ccccc1)c1sc2ccccc2c1Br.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is CQHZSMQOLAVJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO2S2/c23-21-19-13-7-8-14-20(19)27-22(21)24(16-15-17-9-3-1-4-10-17)28(25,26)18-11-5-2-6-12-18/h1-14H,15-16H2.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 472.43 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 66907122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).