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

C23H29ClN2O4S — CID 125054372

IUPAC(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
SMILESCCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C23H29ClN2O4S/c1-5-23(6-2)15-20(19-9-7-8-10-21(19)30-23)25-22(27)16(3)26(31(4,28)29)18-13-11-17(24)12-14-18/h7-14,16,20H,5-6,15H2,1-4H3,(H,25,27)/t16-,20+/m0/s1
InChIKeySVZMNJNTQRETFX-OXJNMPFZSA-N
MW465.02 g/mol
LogP4.69
Rot. Bonds7

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

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide (PubChem CID 125054372) has the molecular formula C23H29ClN2O4S and a molecular weight of 465.02 g/mol. Its IUPAC name is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
PubChem CID125054372
Molecular FormulaC23H29ClN2O4S
Molecular Weight465.02 g/mol
Exact Mass464.15
IUPAC Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
SMILESCCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C23H29ClN2O4S/c1-5-23(6-2)15-20(19-9-7-8-10-21(19)30-23)25-22(27)16(3)26(31(4,28)29)18-13-11-17(24)12-14-18/h7-14,16,20H,5-6,15H2,1-4H3,(H,25,27)/t16-,20+/m0/s1
InChIKeySVZMNJNTQRETFX-OXJNMPFZSA-N
XLogP4.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-methylsulfonylanilino)propanamide
CID 100758794
(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-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100568703
(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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
The IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide (CID 125054372) is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide is CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
The InChIKey is SVZMNJNTQRETFX-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H29ClN2O4S/c1-5-23(6-2)15-20(19-9-7-8-10-21(19)30-23)25-22(27)16(3)26(31(4,28)29)18-13-11-17(24)12-14-18/h7-14,16,20H,5-6,15H2,1-4H3,(H,25,27)/t16-,20+/m0/s1.
What are the key properties of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide has a molecular weight of 465.02 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide is sourced from PubChem (CID 125054372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).