2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide

C28H31ClN2O5S — CID 43894743

IUPAC2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NC1CC(C)(C)Oc2ccc(C)cc21)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H31ClN2O5S/c1-18-6-10-21(11-7-18)37(33,34)31(24-15-20(29)9-13-26(24)35-5)17-27(32)30-23-16-28(3,4)36-25-12-8-19(2)14-22(23)25/h6-15,23H,16-17H2,1-5H3,(H,30,32)
InChIKeyPCRWHPMPURRDBB-UHFFFAOYSA-N
MW543.09 g/mol
LogP5.58
Rot. Bonds7

About 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide

2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 43894743) has the molecular formula C28H31ClN2O5S and a molecular weight of 543.09 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID43894743
Molecular FormulaC28H31ClN2O5S
Molecular Weight543.09 g/mol
Exact Mass542.16
IUPAC Name2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NC1CC(C)(C)Oc2ccc(C)cc21)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H31ClN2O5S/c1-18-6-10-21(11-7-18)37(33,34)31(24-15-20(29)9-13-26(24)35-5)17-27(32)30-23-16-28(3,4)36-25-12-8-19(2)14-22(23)25/h6-15,23H,16-17H2,1-5H3,(H,30,32)
InChIKeyPCRWHPMPURRDBB-UHFFFAOYSA-N
XLogP5.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.09
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894485
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43898059
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894882
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893792
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894056
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894859
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894014
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43898224
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43896076
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893936
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899067
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894361

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide (CID 43894743) is 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide is COc1ccc(Cl)cc1N(CC(=O)NC1CC(C)(C)Oc2ccc(C)cc21)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is PCRWHPMPURRDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O5S/c1-18-6-10-21(11-7-18)37(33,34)31(24-15-20(29)9-13-26(24)35-5)17-27(32)30-23-16-28(3,4)36-25-12-8-19(2)14-22(23)25/h6-15,23H,16-17H2,1-5H3,(H,30,32).
What are the key properties of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 543.09 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 43894743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).