N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

C24H31FN2O4S — CID 100768986

IUPACN-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCCC1(CC)C[C@H](NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C24H31FN2O4S/c1-4-24(5-2)17-21(20-9-6-7-10-22(20)31-24)26-23(28)11-8-16-27(32(3,29)30)19-14-12-18(25)13-15-19/h6-7,9-10,12-15,21H,4-5,8,11,16-17H2,1-3H3,(H,26,28)/t21-/m0/s1
InChIKeyLOJNGNSNSSFFFN-NRFANRHFSA-N
MW462.59 g/mol
LogP4.57
Rot. Bonds9

About N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 100768986) has the molecular formula C24H31FN2O4S and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID100768986
Molecular FormulaC24H31FN2O4S
Molecular Weight462.59 g/mol
Exact Mass462.20
IUPAC NameN-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCCC1(CC)C[C@H](NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C24H31FN2O4S/c1-4-24(5-2)17-21(20-9-6-7-10-22(20)31-24)26-23(28)11-8-16-27(32(3,29)30)19-14-12-18(25)13-15-19/h6-7,9-10,12-15,21H,4-5,8,11,16-17H2,1-3H3,(H,26,28)/t21-/m0/s1
InChIKeyLOJNGNSNSSFFFN-NRFANRHFSA-N
XLogP4.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.57
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-ethyl-N-methylsulfonylanilino)butanamide
CID 125060067
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)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133161092
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 133224712
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 133264465
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 133161552
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-fluoro-N-methylsulfonylanilino)butanamide
CID 133161152
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 133199606
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-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348
2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100703847

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (CID 100768986) is N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is CCC1(CC)C[C@H](NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is LOJNGNSNSSFFFN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31FN2O4S/c1-4-24(5-2)17-21(20-9-6-7-10-22(20)31-24)26-23(28)11-8-16-27(32(3,29)30)19-14-12-18(25)13-15-19/h6-7,9-10,12-15,21H,4-5,8,11,16-17H2,1-3H3,(H,26,28)/t21-/m0/s1.
What are the key properties of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 462.59 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100768986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).