N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide

C20H15BrN2O2S2 — CID 66907283

IUPACN-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1ccccn1)c1sc2ccccc2c1Br
InChIInChI=1S/C20H15BrN2O2S2/c21-19-17-11-4-5-12-18(17)26-20(19)23(14-15-8-6-7-13-22-15)27(24,25)16-9-2-1-3-10-16/h1-13H,14H2
InChIKeyNLAYVYDPFDGMCR-UHFFFAOYSA-N
MW459.39 g/mol
LogP5.45
Rot. Bonds5

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

N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 66907283) has the molecular formula C20H15BrN2O2S2 and a molecular weight of 459.39 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID66907283
Molecular FormulaC20H15BrN2O2S2
Molecular Weight459.39 g/mol
Exact Mass457.98
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1ccccn1)c1sc2ccccc2c1Br
InChIInChI=1S/C20H15BrN2O2S2/c21-19-17-11-4-5-12-18(17)26-20(19)23(14-15-8-6-7-13-22-15)27(24,25)16-9-2-1-3-10-16/h1-13H,14H2
InChIKeyNLAYVYDPFDGMCR-UHFFFAOYSA-N
XLogP5.45
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 66906844
N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 66907122
N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide
CID 91010360
4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid
CID 66907444
N-(3-bromo-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907187
N-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide
CID 66907506
4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid
CID 66906908
methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate
CID 66907336
4-amino-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907339
N-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)acetamide
CID 168810754
3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine
CID 66907636
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(pyridin-2-ylmethyl)acetamide
CID 4589400

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 66907283) is N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide is O=S(=O)(c1ccccc1)N(Cc1ccccn1)c1sc2ccccc2c1Br.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is NLAYVYDPFDGMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2S2/c21-19-17-11-4-5-12-18(17)26-20(19)23(14-15-8-6-7-13-22-15)27(24,25)16-9-2-1-3-10-16/h1-13H,14H2.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 459.39 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 66907283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).