N-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide

C21H15ClFNO2S2 — CID 66906693

IUPACN-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1cccc(F)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H15ClFNO2S2/c22-20-18-11-4-5-12-19(18)27-21(20)24(14-15-7-6-8-16(23)13-15)28(25,26)17-9-2-1-3-10-17/h1-13H,14H2
InChIKeyGKMVELZYZMXWPC-UHFFFAOYSA-N
MW431.94 g/mol
LogP6.09
Rot. Bonds5

About N-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide

N-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 66906693) has the molecular formula C21H15ClFNO2S2 and a molecular weight of 431.94 g/mol. Its IUPAC name is N-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide
PubChem CID66906693
Molecular FormulaC21H15ClFNO2S2
Molecular Weight431.94 g/mol
Exact Mass431.02
IUPAC NameN-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1cccc(F)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H15ClFNO2S2/c22-20-18-11-4-5-12-19(18)27-21(20)24(14-15-7-6-8-16(23)13-15)28(25,26)17-9-2-1-3-10-17/h1-13H,14H2
InChIKeyGKMVELZYZMXWPC-UHFFFAOYSA-N
XLogP6.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of N-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide (CID 66906693) is N-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide is O=S(=O)(c1ccccc1)N(Cc1cccc(F)c1)c1sc2ccccc2c1Cl.
What is the InChIKey of N-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is GKMVELZYZMXWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO2S2/c22-20-18-11-4-5-12-19(18)27-21(20)24(14-15-7-6-8-16(23)13-15)28(25,26)17-9-2-1-3-10-17/h1-13H,14H2.
What are the key properties of N-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
N-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 431.94 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-benzothiophen-2-yl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 66906693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).