2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide

C27H29ClN2O5S — CID 43893138

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCOc1ccc(N(CC(=O)NC2CC(C)(C)Oc3cc(C)ccc32)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C27H29ClN2O5S/c1-18-10-12-21-23(16-27(2,3)35-25(21)14-18)29-26(31)17-30(19-11-13-24(34-4)22(28)15-19)36(32,33)20-8-6-5-7-9-20/h5-15,23H,16-17H2,1-4H3,(H,29,31)
InChIKeyAJDUKJMNADQTLZ-UHFFFAOYSA-N
MW529.06 g/mol
LogP5.27
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 43893138) has the molecular formula C27H29ClN2O5S and a molecular weight of 529.06 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID43893138
Molecular FormulaC27H29ClN2O5S
Molecular Weight529.06 g/mol
Exact Mass528.15
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCOc1ccc(N(CC(=O)NC2CC(C)(C)Oc3cc(C)ccc32)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C27H29ClN2O5S/c1-18-10-12-21-23(16-27(2,3)35-25(21)14-18)29-26(31)17-30(19-11-13-24(34-4)22(28)15-19)36(32,33)20-8-6-5-7-9-20/h5-15,23H,16-17H2,1-4H3,(H,29,31)
InChIKeyAJDUKJMNADQTLZ-UHFFFAOYSA-N
XLogP5.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893109
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892477
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893085
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43896076
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892687
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892200
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43897983
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899067
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893418
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892441
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43898224
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894201

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide (CID 43893138) is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide is COc1ccc(N(CC(=O)NC2CC(C)(C)Oc3cc(C)ccc32)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is AJDUKJMNADQTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5S/c1-18-10-12-21-23(16-27(2,3)35-25(21)14-18)29-26(31)17-30(19-11-13-24(34-4)22(28)15-19)36(32,33)20-8-6-5-7-9-20/h5-15,23H,16-17H2,1-4H3,(H,29,31).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 529.06 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 43893138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).