N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide

C22H16ClNO3S2 — CID 142392205

IUPACN-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3cc4ccccc4s3)c2)c(Cl)c1
InChIInChI=1S/C22H16ClNO3S2/c1-29(26,27)17-9-10-18(19(23)13-17)22(25)24-16-7-4-6-14(11-16)21-12-15-5-2-3-8-20(15)28-21/h2-13H,1H3,(H,24,25)
InChIKeyITCZIMCHEZJGGX-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.88
Rot. Bonds4

About N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide

N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide (PubChem CID 142392205) has the molecular formula C22H16ClNO3S2 and a molecular weight of 441.96 g/mol. Its IUPAC name is N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide
PubChem CID142392205
Molecular FormulaC22H16ClNO3S2
Molecular Weight441.96 g/mol
Exact Mass441.03
IUPAC NameN-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3cc4ccccc4s3)c2)c(Cl)c1
InChIInChI=1S/C22H16ClNO3S2/c1-29(26,27)17-9-10-18(19(23)13-17)22(25)24-16-7-4-6-14(11-16)21-12-15-5-2-3-8-20(15)28-21/h2-13H,1H3,(H,24,25)
InChIKeyITCZIMCHEZJGGX-UHFFFAOYSA-N
XLogP5.88
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 50914465
2-chloro-N-[3-[6-(dimethylamino)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide
CID 74763767
2-chloro-4-methylsulfonyl-N-[3-(3-morpholin-4-ylquinolin-2-yl)phenyl]benzamide
CID 141358125
2-chloro-N-(4-chloro-3-iodophenyl)-4-methylsulfonylbenzamide
CID 121004678
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide
CID 50913568
2-chloro-5-methylsulfonyl-N-[3-(phenylcarbamoylamino)phenyl]benzamide
CID 30753430
2-chloro-N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-4-methylsulfonylbenzamide
CID 58006484
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-methylsulfonylbenzamide
CID 78792274
2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide
CID 74762772
2-chloro-N-(1-methylbenzimidazol-2-yl)-4-methylsulfonylbenzamide
CID 23938449
2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide
CID 74763695
2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 3809520

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide?
The IUPAC name of N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide (CID 142392205) is N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide?
The canonical SMILES for N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3cc4ccccc4s3)c2)c(Cl)c1.
What is the InChIKey of N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide?
The InChIKey is ITCZIMCHEZJGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3S2/c1-29(26,27)17-9-10-18(19(23)13-17)22(25)24-16-7-4-6-14(11-16)21-12-15-5-2-3-8-20(15)28-21/h2-13H,1H3,(H,24,25).
What are the key properties of N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide?
N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide has a molecular weight of 441.96 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide is sourced from PubChem (CID 142392205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).