3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide

C20H30ClN3O3S — CID 97083994

IUPAC3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[C@@H]3[C@H](CCCN3C)C2)c1
InChIInChI=1S/C20H30ClN3O3S/c1-14(2)23(4)28(26,27)16-7-8-18(21)17(12-16)20(25)24-11-9-19-15(13-24)6-5-10-22(19)3/h7-8,12,14-15,19H,5-6,9-11,13H2,1-4H3/t15-,19-/m1/s1
InChIKeyAYWWNOHXXVIZEQ-DNVCBOLYSA-N
MW428.00 g/mol
LogP2.93
Rot. Bonds4

About 3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide

3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 97083994) has the molecular formula C20H30ClN3O3S and a molecular weight of 428.00 g/mol. Its IUPAC name is 3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID97083994
Molecular FormulaC20H30ClN3O3S
Molecular Weight428.00 g/mol
Exact Mass427.17
IUPAC Name3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[C@@H]3[C@H](CCCN3C)C2)c1
InChIInChI=1S/C20H30ClN3O3S/c1-14(2)23(4)28(26,27)16-7-8-18(21)17(12-16)20(25)24-11-9-19-15(13-24)6-5-10-22(19)3/h7-8,12,14-15,19H,5-6,9-11,13H2,1-4H3/t15-,19-/m1/s1
InChIKeyAYWWNOHXXVIZEQ-DNVCBOLYSA-N
XLogP2.93
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.00
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 51145580
4-chloro-N-methyl-3-(2-methylpiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 55331996
4-chloro-N-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 55330186
ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 36861151
3-(azetidine-1-carbonyl)-4-chloro-N,N-dimethylbenzenesulfonamide
CID 78802366
3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)-1H-pyridin-4-one
CID 103386618
(4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 107033003
2-chloro-N-methyl-5-[methyl(propan-2-yl)sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 56510508
2-chloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 9473189
4-chloro-N-(4-fluorophenyl)-3-(3-hydroxypiperidine-1-carbonyl)-N-methylbenzenesulfonamide
CID 78800534
2-methyl-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)-1H-pyridin-4-one
CID 103785634
2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide
CID 78862754

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide (CID 97083994) is 3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide is CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[C@@H]3[C@H](CCCN3C)C2)c1.
What is the InChIKey of 3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is AYWWNOHXXVIZEQ-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H30ClN3O3S/c1-14(2)23(4)28(26,27)16-7-8-18(21)17(12-16)20(25)24-11-9-19-15(13-24)6-5-10-22(19)3/h7-8,12,14-15,19H,5-6,9-11,13H2,1-4H3/t15-,19-/m1/s1.
What are the key properties of 3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide?
3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 428.00 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 97083994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).