(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide

C23H30N2O4S — CID 125042298

IUPAC(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N2O4S/c1-15-7-10-18(11-8-15)25(30(6,27)28)17(3)22(26)24-20-14-23(4,5)29-21-13-16(2)9-12-19(20)21/h7-13,17,20H,14H2,1-6H3,(H,24,26)/t17-,20-/m0/s1
InChIKeyHLOVIYFCDCERIX-PXNSSMCTSA-N
MW430.57 g/mol
LogP3.88
Rot. Bonds5

About (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide

(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide (PubChem CID 125042298) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide
PubChem CID125042298
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N2O4S/c1-15-7-10-18(11-8-15)25(30(6,27)28)17(3)22(26)24-20-14-23(4,5)29-21-13-16(2)9-12-19(20)21/h7-13,17,20H,14H2,1-6H3,(H,24,26)/t17-,20-/m0/s1
InChIKeyHLOVIYFCDCERIX-PXNSSMCTSA-N
XLogP3.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125049385
2-(3-methyl-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 132668954
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125044093
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 132668988
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133162672
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 132673839
(2S)-2-[methyl(methylsulfonyl)amino]-2-phenyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 125064648
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125052919
(2R)-N-cyclopropyl-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2231178
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30219272
2-(4-chlorophenoxy)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 132656172
N-cyclohexyl-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 3355397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide?
The IUPAC name of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide (CID 125042298) is (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide.
What is the SMILES notation for (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide?
The canonical SMILES for (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide is Cc1ccc(N([C@@H](C)C(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide?
The InChIKey is HLOVIYFCDCERIX-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-15-7-10-18(11-8-15)25(30(6,27)28)17(3)22(26)24-20-14-23(4,5)29-21-13-16(2)9-12-19(20)21/h7-13,17,20H,14H2,1-6H3,(H,24,26)/t17-,20-/m0/s1.
What are the key properties of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide?
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide has a molecular weight of 430.57 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide is sourced from PubChem (CID 125042298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).