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

C27H30N2O4S — CID 100703847

IUPAC2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide
SMILESCCC1(CC)C[C@H](NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C27H30N2O4S/c1-3-27(4-2)19-24(23-17-11-12-18-25(23)33-27)28-26(30)20-29(21-13-7-5-8-14-21)34(31,32)22-15-9-6-10-16-22/h5-18,24H,3-4,19-20H2,1-2H3,(H,28,30)/t24-/m0/s1
InChIKeyZIJXUWYXMRHSPP-DEOSSOPVSA-N
MW478.61 g/mol
LogP5.08
Rot. Bonds8

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

2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide (PubChem CID 100703847) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide
PubChem CID100703847
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide
SMILESCCC1(CC)C[C@H](NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C27H30N2O4S/c1-3-27(4-2)19-24(23-17-11-12-18-25(23)33-27)28-26(30)20-29(21-13-7-5-8-14-21)34(31,32)22-15-9-6-10-16-22/h5-18,24H,3-4,19-20H2,1-2H3,(H,28,30)/t24-/m0/s1
InChIKeyZIJXUWYXMRHSPP-DEOSSOPVSA-N
XLogP5.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133158348
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
2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235503
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 133161552
2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133187255
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide (CID 100703847) is 2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide is CCC1(CC)C[C@H](NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2O1.
What is the InChIKey of 2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide?
The InChIKey is ZIJXUWYXMRHSPP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-3-27(4-2)19-24(23-17-11-12-18-25(23)33-27)28-26(30)20-29(21-13-7-5-8-14-21)34(31,32)22-15-9-6-10-16-22/h5-18,24H,3-4,19-20H2,1-2H3,(H,28,30)/t24-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide?
2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide has a molecular weight of 478.61 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide is sourced from PubChem (CID 100703847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).