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

C27H29ClN2O4S — CID 43894014

IUPAC2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC2CC(C)(C)Oc3ccc(C)cc32)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H29ClN2O4S/c1-18-8-11-22(12-9-18)35(32,33)30(21-7-5-6-20(28)15-21)17-26(31)29-24-16-27(3,4)34-25-13-10-19(2)14-23(24)25/h5-15,24H,16-17H2,1-4H3,(H,29,31)
InChIKeyIZYSSPRCSBWARX-UHFFFAOYSA-N
MW513.06 g/mol
LogP5.57
Rot. Bonds6

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

2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 43894014) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID43894014
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC Name2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC2CC(C)(C)Oc3ccc(C)cc32)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H29ClN2O4S/c1-18-8-11-22(12-9-18)35(32,33)30(21-7-5-6-20(28)15-21)17-26(31)29-24-16-27(3,4)34-25-13-10-19(2)14-23(24)25/h5-15,24H,16-17H2,1-4H3,(H,29,31)
InChIKeyIZYSSPRCSBWARX-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-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899067
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43897983
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893936
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892441
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-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894056
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894201
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894361
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893215
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43898224
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892737

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide (CID 43894014) is 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC(C)(C)Oc3ccc(C)cc32)c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is IZYSSPRCSBWARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-18-8-11-22(12-9-18)35(32,33)30(21-7-5-6-20(28)15-21)17-26(31)29-24-16-27(3,4)34-25-13-10-19(2)14-23(24)25/h5-15,24H,16-17H2,1-4H3,(H,29,31).
What are the key properties of 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-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-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 43894014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).