2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide

C27H29BrN2O4S — CID 133158348

IUPAC2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCCC1(CC)CC(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C27H29BrN2O4S/c1-3-27(4-2)18-24(23-12-8-9-13-25(23)34-27)29-26(31)19-30(21-16-14-20(28)15-17-21)35(32,33)22-10-6-5-7-11-22/h5-17,24H,3-4,18-19H2,1-2H3,(H,29,31)
InChIKeyJYSAWVIUOUXRMR-UHFFFAOYSA-N
MW557.51 g/mol
LogP5.84
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 133158348) has the molecular formula C27H29BrN2O4S and a molecular weight of 557.51 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID133158348
Molecular FormulaC27H29BrN2O4S
Molecular Weight557.51 g/mol
Exact Mass556.10
IUPAC Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCCC1(CC)CC(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C27H29BrN2O4S/c1-3-27(4-2)18-24(23-12-8-9-13-25(23)34-27)29-26(31)19-30(21-16-14-20(28)15-17-21)35(32,33)22-10-6-5-7-11-22/h5-17,24H,3-4,18-19H2,1-2H3,(H,29,31)
InChIKeyJYSAWVIUOUXRMR-UHFFFAOYSA-N
XLogP5.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 133264465
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 100659344
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133162981
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-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 133202258
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 133164016
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 133161552
2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235503
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893418
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-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide (CID 133158348) is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide is CCC1(CC)CC(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c2ccccc2O1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is JYSAWVIUOUXRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O4S/c1-3-27(4-2)18-24(23-12-8-9-13-25(23)34-27)29-26(31)19-30(21-16-14-20(28)15-17-21)35(32,33)22-10-6-5-7-11-22/h5-17,24H,3-4,18-19H2,1-2H3,(H,29,31).
What are the key properties of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide?
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 557.51 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 133158348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).