2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide

C20H22ClFN2O4S — CID 30245869

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
SMILESCC1(C)C[C@H](NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C20H22ClFN2O4S/c1-20(2)11-17(14-6-4-5-7-18(14)28-20)23-19(25)12-24(29(3,26)27)13-8-9-16(22)15(21)10-13/h4-10,17H,11-12H2,1-3H3,(H,23,25)/t17-/m0/s1
InChIKeyZSCVCBZKMJDHIB-KRWDZBQOSA-N
MW440.92 g/mol
LogP3.66
Rot. Bonds5

About 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide (PubChem CID 30245869) has the molecular formula C20H22ClFN2O4S and a molecular weight of 440.92 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
PubChem CID30245869
Molecular FormulaC20H22ClFN2O4S
Molecular Weight440.92 g/mol
Exact Mass440.10
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
SMILESCC1(C)C[C@H](NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C20H22ClFN2O4S/c1-20(2)11-17(14-6-4-5-7-18(14)28-20)23-19(25)12-24(29(3,26)27)13-8-9-16(22)15(21)10-13/h4-10,17H,11-12H2,1-3H3,(H,23,25)/t17-/m0/s1
InChIKeyZSCVCBZKMJDHIB-KRWDZBQOSA-N
XLogP3.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893418
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 30221696
2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895482
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 30242407
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30253193
2-(2,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132667340
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 133224712
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43898475
2-(4-chloro-2-fluorophenyl)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133158321
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893109
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892737
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43896076

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide (CID 30245869) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide is CC1(C)C[C@H](NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide?
The InChIKey is ZSCVCBZKMJDHIB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22ClFN2O4S/c1-20(2)11-17(14-6-4-5-7-18(14)28-20)23-19(25)12-24(29(3,26)27)13-8-9-16(22)15(21)10-13/h4-10,17H,11-12H2,1-3H3,(H,23,25)/t17-/m0/s1.
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide has a molecular weight of 440.92 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide is sourced from PubChem (CID 30245869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).