2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

C27H26ClF3N2O5S — CID 43893218

IUPAC2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCOc1ccc2c(c1)OC(C)(C)CC2NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H26ClF3N2O5S/c1-26(2)15-23(20-11-10-18(37-3)14-24(20)38-26)32-25(34)16-33(39(35,36)19-7-5-4-6-8-19)17-9-12-22(28)21(13-17)27(29,30)31/h4-14,23H,15-16H2,1-3H3,(H,32,34)
InChIKeyJWRJHJVOZDYXIQ-UHFFFAOYSA-N
MW583.03 g/mol
LogP5.98
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 43893218) has the molecular formula C27H26ClF3N2O5S and a molecular weight of 583.03 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID43893218
Molecular FormulaC27H26ClF3N2O5S
Molecular Weight583.03 g/mol
Exact Mass582.12
IUPAC Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCOc1ccc2c(c1)OC(C)(C)CC2NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H26ClF3N2O5S/c1-26(2)15-23(20-11-10-18(37-3)14-24(20)38-26)32-25(34)16-33(39(35,36)19-7-5-4-6-8-19)17-9-12-22(28)21(13-17)27(29,30)31/h4-14,23H,15-16H2,1-3H3,(H,32,34)
InChIKeyJWRJHJVOZDYXIQ-UHFFFAOYSA-N
XLogP5.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.03
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893085
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893215
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899156
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892477
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897063
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43891889
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893138
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893418
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893109
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892687
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892441
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43897983

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (CID 43893218) is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is COc1ccc2c(c1)OC(C)(C)CC2NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is JWRJHJVOZDYXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O5S/c1-26(2)15-23(20-11-10-18(37-3)14-24(20)38-26)32-25(34)16-33(39(35,36)19-7-5-4-6-8-19)17-9-12-22(28)21(13-17)27(29,30)31/h4-14,23H,15-16H2,1-3H3,(H,32,34).
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 583.03 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 43893218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).