(2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

C21H26N2O4S — CID 125044127

IUPAC(2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESCOc1cccc(N([C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)S(C)(=O)=O)c1
InChIInChI=1S/C21H26N2O4S/c1-15(23(28(3,25)26)17-10-7-11-18(14-17)27-2)21(24)22-20-13-6-9-16-8-4-5-12-19(16)20/h4-5,7-8,10-12,14-15,20H,6,9,13H2,1-3H3,(H,22,24)/t15-,20-/m0/s1
InChIKeyFVCMKGJRQPDVES-YWZLYKJASA-N
MW402.52 g/mol
LogP3.04
Rot. Bonds6

About (2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

(2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (PubChem CID 125044127) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
PubChem CID125044127
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESCOc1cccc(N([C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)S(C)(=O)=O)c1
InChIInChI=1S/C21H26N2O4S/c1-15(23(28(3,25)26)17-10-7-11-18(14-17)27-2)21(24)22-20-13-6-9-16-8-4-5-12-19(16)20/h4-5,7-8,10-12,14-15,20H,6,9,13H2,1-3H3,(H,22,24)/t15-,20-/m0/s1
InChIKeyFVCMKGJRQPDVES-YWZLYKJASA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99950852
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 94018656
2-(3-chloro-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 46771192
(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 93486213
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 100770363
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 125060775
(2R)-2-(4-ethyl-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 125044122
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 93488529
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 92672083
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125044093
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
CID 133170735
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 100687016

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The IUPAC name of (2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (CID 125044127) is (2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.
What is the SMILES notation for (2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The canonical SMILES for (2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is COc1cccc(N([C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The InChIKey is FVCMKGJRQPDVES-YWZLYKJASA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-15(23(28(3,25)26)17-10-7-11-18(14-17)27-2)21(24)22-20-13-6-9-16-8-4-5-12-19(16)20/h4-5,7-8,10-12,14-15,20H,6,9,13H2,1-3H3,(H,22,24)/t15-,20-/m0/s1.
What are the key properties of (2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
(2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide has a molecular weight of 402.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is sourced from PubChem (CID 125044127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).