N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide

C22H18BrNO3S2 — CID 66907960

IUPACN-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccccc1CN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18BrNO3S2/c1-27-19-13-7-5-9-16(19)15-24(29(25,26)17-10-3-2-4-11-17)22-21(23)18-12-6-8-14-20(18)28-22/h2-14H,15H2,1H3
InChIKeyMKGQLJRNYYZSRZ-UHFFFAOYSA-N
MW488.43 g/mol
LogP6.07
Rot. Bonds6

About N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide

N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 66907960) has the molecular formula C22H18BrNO3S2 and a molecular weight of 488.43 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID66907960
Molecular FormulaC22H18BrNO3S2
Molecular Weight488.43 g/mol
Exact Mass486.99
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccccc1CN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18BrNO3S2/c1-27-19-13-7-5-9-16(19)15-24(29(25,26)17-10-3-2-4-11-17)22-21(23)18-12-6-8-14-20(18)28-22/h2-14H,15H2,1H3
InChIKeyMKGQLJRNYYZSRZ-UHFFFAOYSA-N
XLogP6.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 56.07
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
methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate
CID 66907336
N-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 46022004
N-(3-bromo-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907187
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-[(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
4-amino-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907339
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 1339603
4-methoxy-N-[(2-methoxyphenyl)methyl]-N,3,5-trimethylbenzenesulfonamide
CID 112822977
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 1336294

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide (CID 66907960) is N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide is COc1ccccc1CN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is MKGQLJRNYYZSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO3S2/c1-27-19-13-7-5-9-16(19)15-24(29(25,26)17-10-3-2-4-11-17)22-21(23)18-12-6-8-14-20(18)28-22/h2-14H,15H2,1H3.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 488.43 g/mol, XLogP of 6.07, 6 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-[(2-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 66907960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).