(2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide

C24H30Cl2N2O4S — CID 125058684

IUPAC(2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide
SMILESCC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H30Cl2N2O4S/c1-5-21(28(33(4,30)31)18-13-16(25)12-17(26)14-18)23(29)27-20-15-24(6-2,7-3)32-22-11-9-8-10-19(20)22/h8-14,20-21H,5-7,15H2,1-4H3,(H,27,29)/t20-,21+/m0/s1
InChIKeyWDVLGFKITCWLBY-LEWJYISDSA-N
MW513.49 g/mol
LogP5.74
Rot. Bonds8

About (2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide

(2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide (PubChem CID 125058684) has the molecular formula C24H30Cl2N2O4S and a molecular weight of 513.49 g/mol. Its IUPAC name is (2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide
PubChem CID125058684
Molecular FormulaC24H30Cl2N2O4S
Molecular Weight513.49 g/mol
Exact Mass512.13
IUPAC Name(2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide
SMILESCC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H30Cl2N2O4S/c1-5-21(28(33(4,30)31)18-13-16(25)12-17(26)14-18)23(29)27-20-15-24(6-2,7-3)32-22-11-9-8-10-19(20)22/h8-14,20-21H,5-7,15H2,1-4H3,(H,27,29)/t20-,21+/m0/s1
InChIKeyWDVLGFKITCWLBY-LEWJYISDSA-N
XLogP5.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133161152
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100576805
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133202557
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 133160411
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133160364
(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125052495
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125054372
(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125061074
(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-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100583251
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100568703

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide?
The IUPAC name of (2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide (CID 125058684) is (2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide.
What is the SMILES notation for (2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide?
The canonical SMILES for (2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide is CC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide?
The InChIKey is WDVLGFKITCWLBY-LEWJYISDSA-N. The full InChI is InChI=1S/C24H30Cl2N2O4S/c1-5-21(28(33(4,30)31)18-13-16(25)12-17(26)14-18)23(29)27-20-15-24(6-2,7-3)32-22-11-9-8-10-19(20)22/h8-14,20-21H,5-7,15H2,1-4H3,(H,27,29)/t20-,21+/m0/s1.
What are the key properties of (2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide?
(2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide has a molecular weight of 513.49 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide is sourced from PubChem (CID 125058684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).