2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

C27H29ClN2O4S — CID 43894859

IUPAC2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC2CC(C)(C)Oc3ccccc32)c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C27H29ClN2O4S/c1-18-9-13-21(14-10-18)35(32,33)30(24-15-20(28)12-11-19(24)2)17-26(31)29-23-16-27(3,4)34-25-8-6-5-7-22(23)25/h5-15,23H,16-17H2,1-4H3,(H,29,31)
InChIKeyIDZHVMOLKFMOPT-UHFFFAOYSA-N
MW513.06 g/mol
LogP5.57
Rot. Bonds6

About 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 43894859) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID43894859
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC Name2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC2CC(C)(C)Oc3ccccc32)c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C27H29ClN2O4S/c1-18-9-13-21(14-10-18)35(32,33)30(24-15-20(28)12-11-19(24)2)17-26(31)29-23-16-27(3,4)34-25-8-6-5-7-22(23)25/h5-15,23H,16-17H2,1-4H3,(H,29,31)
InChIKeyIDZHVMOLKFMOPT-UHFFFAOYSA-N
XLogP5.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894743
2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133187255
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892737
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894014
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43897303
2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235503
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892200
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899067
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235513
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-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (CID 43894859) is 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC(C)(C)Oc3ccccc32)c2cc(Cl)ccc2C)cc1.
What is the InChIKey of 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is IDZHVMOLKFMOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-18-9-13-21(14-10-18)35(32,33)30(24-15-20(28)12-11-19(24)2)17-26(31)29-23-16-27(3,4)34-25-8-6-5-7-22(23)25/h5-15,23H,16-17H2,1-4H3,(H,29,31).
What are the key properties of 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 513.06 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 43894859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).