(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide

C23H28Cl2N2O4S — CID 125061074

IUPAC(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
SMILESCCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C23H28Cl2N2O4S/c1-5-23(6-2)14-20(17-9-7-8-10-21(17)31-23)26-22(28)15(3)27(32(4,29)30)16-11-12-18(24)19(25)13-16/h7-13,15,20H,5-6,14H2,1-4H3,(H,26,28)/t15-,20-/m0/s1
InChIKeyYAPJWPKIHDTPIO-YWZLYKJASA-N
MW499.46 g/mol
LogP5.35
Rot. Bonds7

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

(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide (PubChem CID 125061074) has the molecular formula C23H28Cl2N2O4S and a molecular weight of 499.46 g/mol. Its IUPAC name is (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
PubChem CID125061074
Molecular FormulaC23H28Cl2N2O4S
Molecular Weight499.46 g/mol
Exact Mass498.11
IUPAC Name(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
SMILESCCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C23H28Cl2N2O4S/c1-5-23(6-2)14-20(17-9-7-8-10-21(17)31-23)26-22(28)15(3)27(32(4,29)30)16-11-12-18(24)19(25)13-16/h7-13,15,20H,5-6,14H2,1-4H3,(H,26,28)/t15-,20-/m0/s1
InChIKeyYAPJWPKIHDTPIO-YWZLYKJASA-N
XLogP5.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125054372
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-methylsulfonylanilino)propanamide
CID 100758794
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125052919
(2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 125059757
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100568703
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 133161026
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 125054865
(2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide
CID 125058684
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 100516176
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 132668988
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133161152
2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 133262150

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
The IUPAC name of (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide (CID 125061074) is (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide is CCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
The InChIKey is YAPJWPKIHDTPIO-YWZLYKJASA-N. The full InChI is InChI=1S/C23H28Cl2N2O4S/c1-5-23(6-2)14-20(17-9-7-8-10-21(17)31-23)26-22(28)15(3)27(32(4,29)30)16-11-12-18(24)19(25)13-16/h7-13,15,20H,5-6,14H2,1-4H3,(H,26,28)/t15-,20-/m0/s1.
What are the key properties of (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide has a molecular weight of 499.46 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide is sourced from PubChem (CID 125061074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).