(4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide

C19H29N3O3S2 — CID 26341449

IUPAC(4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide
SMILESCSc1ccc(CC(=O)N2CCC[C@@H]3CN(S(=O)(=O)N(C)C)CC[C@@H]32)cc1
InChIInChI=1S/C19H29N3O3S2/c1-20(2)27(24,25)21-12-10-18-16(14-21)5-4-11-22(18)19(23)13-15-6-8-17(26-3)9-7-15/h6-9,16,18H,4-5,10-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyGIHNGMDZIKTWEU-AEFFLSMTSA-N
MW411.59 g/mol
LogP2.07
Rot. Bonds5

About (4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide

(4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide (PubChem CID 26341449) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is (4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide.

Molecular Properties

Compound Name(4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide
PubChem CID26341449
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC Name(4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide
SMILESCSc1ccc(CC(=O)N2CCC[C@@H]3CN(S(=O)(=O)N(C)C)CC[C@@H]32)cc1
InChIInChI=1S/C19H29N3O3S2/c1-20(2)27(24,25)21-12-10-18-16(14-21)5-4-11-22(18)19(23)13-15-6-8-17(26-3)9-7-15/h6-9,16,18H,4-5,10-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyGIHNGMDZIKTWEU-AEFFLSMTSA-N
XLogP2.07
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide with MolForge

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Related Compounds

1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 30956859
(4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide
CID 133134087
1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone
CID 133133657
(4aR,8aS)-N,N-dimethyl-1-[(2S)-2-phenylpropanoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide
CID 26402349
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone
CID 126467724
2-(4-chlorophenyl)-1-(2-cyclopropylpyrrolidin-1-yl)ethanone
CID 110871785
1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 126466227
2-(4-methylsulfanylphenyl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 70755072
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771209
1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 126466525

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide?
The IUPAC name of (4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide (CID 26341449) is (4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide.
What is the SMILES notation for (4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide?
The canonical SMILES for (4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide is CSc1ccc(CC(=O)N2CCC[C@@H]3CN(S(=O)(=O)N(C)C)CC[C@@H]32)cc1.
What is the InChIKey of (4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide?
The InChIKey is GIHNGMDZIKTWEU-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-20(2)27(24,25)21-12-10-18-16(14-21)5-4-11-22(18)19(23)13-15-6-8-17(26-3)9-7-15/h6-9,16,18H,4-5,10-14H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of (4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide?
(4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide has a molecular weight of 411.59 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide is sourced from PubChem (CID 26341449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).