N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide

C28H32N2O4S — CID 100712005

IUPACN-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide
SMILESCCC1(CC)C[C@@H](NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)c2ccccc2O1
InChIInChI=1S/C28H32N2O4S/c1-5-28(6-2)19-25(24-12-7-8-13-26(24)34-28)29-27(31)21-10-9-11-22(18-21)30(4)35(32,33)23-16-14-20(3)15-17-23/h7-18,25H,5-6,19H2,1-4H3,(H,29,31)/t25-/m1/s1
InChIKeyDBPPOTQVBFUSNZ-RUZDIDTESA-N
MW492.64 g/mol
LogP5.63
Rot. Bonds7

About N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide

N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 100712005) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide
PubChem CID100712005
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC NameN-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide
SMILESCCC1(CC)C[C@@H](NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)c2ccccc2O1
InChIInChI=1S/C28H32N2O4S/c1-5-28(6-2)19-25(24-12-7-8-13-26(24)34-28)29-27(31)21-10-9-11-22(18-21)30(4)35(32,33)23-16-14-20(3)15-17-23/h7-18,25H,5-6,19H2,1-4H3,(H,29,31)/t25-/m1/s1
InChIKeyDBPPOTQVBFUSNZ-RUZDIDTESA-N
XLogP5.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 100624225
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 133219484
3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133187817
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-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 100659344
2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 133262150
2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133187255
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 100761272
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-methyl-3-(phenylsulfamoyl)benzamide
CID 133210025
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 133264465
N-butan-2-yl-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 132654284

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide (CID 100712005) is N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide is CCC1(CC)C[C@@H](NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)c2ccccc2O1.
What is the InChIKey of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is DBPPOTQVBFUSNZ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-5-28(6-2)19-25(24-12-7-8-13-26(24)34-28)29-27(31)21-10-9-11-22(18-21)30(4)35(32,33)23-16-14-20(3)15-17-23/h7-18,25H,5-6,19H2,1-4H3,(H,29,31)/t25-/m1/s1.
What are the key properties of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide?
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 492.64 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 100712005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).