N-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide

C20H13BrClFN2O2S2 — CID 66907506

IUPACN-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(c1cccnc1)N(Cc1cc(Cl)ccc1F)c1sc2ccccc2c1Br
InChIInChI=1S/C20H13BrClFN2O2S2/c21-19-16-5-1-2-6-18(16)28-20(19)25(12-13-10-14(22)7-8-17(13)23)29(26,27)15-4-3-9-24-11-15/h1-11H,12H2
InChIKeyUXOXPTIGUCPMDC-UHFFFAOYSA-N
MW511.83 g/mol
LogP6.25
Rot. Bonds5

About N-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide

N-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide (PubChem CID 66907506) has the molecular formula C20H13BrClFN2O2S2 and a molecular weight of 511.83 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide
PubChem CID66907506
Molecular FormulaC20H13BrClFN2O2S2
Molecular Weight511.83 g/mol
Exact Mass509.93
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(c1cccnc1)N(Cc1cc(Cl)ccc1F)c1sc2ccccc2c1Br
InChIInChI=1S/C20H13BrClFN2O2S2/c21-19-16-5-1-2-6-18(16)28-20(19)25(12-13-10-14(22)7-8-17(13)23)29(26,27)15-4-3-9-24-11-15/h1-11H,12H2
InChIKeyUXOXPTIGUCPMDC-UHFFFAOYSA-N
XLogP6.25
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 56.25
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-methoxyphenyl)methyl]benzenesulfonamide
CID 66907960
N-(3-bromo-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907187
N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 66907122
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-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide
CID 91010360
4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide
CID 66907593
4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907092
N-(3-chlorophenyl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 46152460
3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907001
4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid
CID 66906908
N-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 42841577

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide (CID 66907506) is N-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide is O=S(=O)(c1cccnc1)N(Cc1cc(Cl)ccc1F)c1sc2ccccc2c1Br.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide?
The InChIKey is UXOXPTIGUCPMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClFN2O2S2/c21-19-16-5-1-2-6-18(16)28-20(19)25(12-13-10-14(22)7-8-17(13)23)29(26,27)15-4-3-9-24-11-15/h1-11H,12H2.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide has a molecular weight of 511.83 g/mol, XLogP of 6.25, 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-[(5-chloro-2-fluorophenyl)methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 66907506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).