2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide

C28H31ClN2O4S — CID 133235503

IUPAC2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCCC1(CC)CC(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C28H31ClN2O4S/c1-4-28(5-2)18-24(23-11-7-9-13-26(23)35-28)30-27(32)19-31(25-12-8-6-10-20(25)3)36(33,34)22-16-14-21(29)15-17-22/h6-17,24H,4-5,18-19H2,1-3H3,(H,30,32)
InChIKeyLFNFBCTYBDQDEL-UHFFFAOYSA-N
MW527.09 g/mol
LogP6.04
Rot. Bonds8

About 2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide

2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 133235503) has the molecular formula C28H31ClN2O4S and a molecular weight of 527.09 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID133235503
Molecular FormulaC28H31ClN2O4S
Molecular Weight527.09 g/mol
Exact Mass526.17
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCCC1(CC)CC(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C28H31ClN2O4S/c1-4-28(5-2)18-24(23-11-7-9-13-26(23)35-28)30-27(32)19-31(25-12-8-6-10-20(25)3)36(33,34)22-16-14-21(29)15-17-22/h6-17,24H,4-5,18-19H2,1-3H3,(H,30,32)
InChIKeyLFNFBCTYBDQDEL-UHFFFAOYSA-N
XLogP6.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133187255
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133162981
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235513
2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100703847
2-[N-(benzenesulfonyl)anilino]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100703833
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 133264465
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894859
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133158348
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetamide
CID 100507733
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 100659344
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 133199606
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43897087

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide (CID 133235503) is 2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide is CCC1(CC)CC(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is LFNFBCTYBDQDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O4S/c1-4-28(5-2)18-24(23-11-7-9-13-26(23)35-28)30-27(32)19-31(25-12-8-6-10-20(25)3)36(33,34)22-16-14-21(29)15-17-22/h6-17,24H,4-5,18-19H2,1-3H3,(H,30,32).
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide?
2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 527.09 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 133235503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).