N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide

C28H32N2O5S — CID 133164016

IUPACN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
SMILESCCC1(CC)CC(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C28H32N2O5S/c1-4-28(5-2)19-25(24-13-9-10-14-26(24)35-28)29-27(31)20-30(36(3,32)33)21-15-17-23(18-16-21)34-22-11-7-6-8-12-22/h6-18,25H,4-5,19-20H2,1-3H3,(H,29,31)
InChIKeyKZDXIDRPLKVQPF-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.44
Rot. Bonds9

About N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide (PubChem CID 133164016) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide.

Molecular Properties

Compound NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
PubChem CID133164016
Molecular FormulaC28H32N2O5S
Molecular Weight508.64 g/mol
Exact Mass508.20
IUPAC NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
SMILESCCC1(CC)CC(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C28H32N2O5S/c1-4-28(5-2)19-25(24-13-9-10-14-26(24)35-28)29-27(31)20-30(36(3,32)33)21-15-17-23(18-16-21)34-22-11-7-6-8-12-22/h6-18,25H,4-5,19-20H2,1-3H3,(H,29,31)
InChIKeyKZDXIDRPLKVQPF-UHFFFAOYSA-N
XLogP5.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 133161552
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-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 133202258
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide
CID 100759434
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
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133158348
2-(N-methylsulfonyl-4-phenoxyanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43896181
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133162780
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 133199606
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 133264465
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 30242407

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
The IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide (CID 133164016) is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide.
What is the SMILES notation for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
The canonical SMILES for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide is CCC1(CC)CC(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
The InChIKey is KZDXIDRPLKVQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-4-28(5-2)19-25(24-13-9-10-14-26(24)35-28)29-27(31)20-30(36(3,32)33)21-15-17-23(18-16-21)34-22-11-7-6-8-12-22/h6-18,25H,4-5,19-20H2,1-3H3,(H,29,31).
What are the key properties of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide has a molecular weight of 508.64 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide is sourced from PubChem (CID 133164016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).