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

C22H18ClNO2S2 — CID 66906934

IUPACN-(3-chloro-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CCc1ccccc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H18ClNO2S2/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
InChIKeyNNHNBJVEVWIFQB-UHFFFAOYSA-N
MW427.98 g/mol
LogP5.99
Rot. Bonds6

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

N-(3-chloro-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 66906934) has the molecular formula C22H18ClNO2S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-(3-chloro-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
PubChem CID66906934
Molecular FormulaC22H18ClNO2S2
Molecular Weight427.98 g/mol
Exact Mass427.05
IUPAC NameN-(3-chloro-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CCc1ccccc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H18ClNO2S2/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
InChIKeyNNHNBJVEVWIFQB-UHFFFAOYSA-N
XLogP5.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.99
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-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of N-(3-chloro-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide (CID 66906934) is N-(3-chloro-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for N-(3-chloro-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide is O=S(=O)(c1ccccc1)N(CCc1ccccc1)c1sc2ccccc2c1Cl.
What is the InChIKey of N-(3-chloro-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is NNHNBJVEVWIFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO2S2/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-chloro-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide?
N-(3-chloro-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 427.98 g/mol, XLogP of 5.99, 6 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-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 66906934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).