N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide

C25H34N2O4S — CID 133161092

IUPACN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCCC1(CC)CC(NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C25H34N2O4S/c1-5-25(6-2)18-22(21-13-7-8-14-23(21)31-25)26-24(28)15-10-16-27(32(4,29)30)20-12-9-11-19(3)17-20/h7-9,11-14,17,22H,5-6,10,15-16,18H2,1-4H3,(H,26,28)
InChIKeyHKBQGAOTQOGBGB-UHFFFAOYSA-N
MW458.62 g/mol
LogP4.74
Rot. Bonds9

About N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 133161092) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
PubChem CID133161092
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCCC1(CC)CC(NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C25H34N2O4S/c1-5-25(6-2)18-22(21-13-7-8-14-23(21)31-25)26-24(28)15-10-16-27(32(4,29)30)20-12-9-11-19(3)17-20/h7-9,11-14,17,22H,5-6,10,15-16,18H2,1-4H3,(H,26,28)
InChIKeyHKBQGAOTQOGBGB-UHFFFAOYSA-N
XLogP4.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 100768986
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125060067
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125052919
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 133224712
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 100770125
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 133202258
4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide
CID 125052903
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide
CID 100759434
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methylphenoxy)butanamide
CID 100747953
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235513
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 133261945
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide
CID 100735613

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide (CID 133161092) is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide is CCC1(CC)CC(NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is HKBQGAOTQOGBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-5-25(6-2)18-22(21-13-7-8-14-23(21)31-25)26-24(28)15-10-16-27(32(4,29)30)20-12-9-11-19(3)17-20/h7-9,11-14,17,22H,5-6,10,15-16,18H2,1-4H3,(H,26,28).
What are the key properties of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide?
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 458.62 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133161092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).