(4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide

C17H25F2N3O3S — CID 133112687

IUPAC(4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
SMILESCN(C)S(=O)(=O)N1CC[C@@]2(O)CCN(Cc3cc(F)cc(F)c3)C[C@H]2C1
InChIInChI=1S/C17H25F2N3O3S/c1-20(2)26(24,25)22-6-4-17(23)3-5-21(11-14(17)12-22)10-13-7-15(18)9-16(19)8-13/h7-9,14,23H,3-6,10-12H2,1-2H3/t14-,17-/m0/s1
InChIKeyYKZUYAMOSAJEPE-YOEHRIQHSA-N
MW389.47 g/mol
LogP1.03
Rot. Bonds4

About (4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide

(4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide (PubChem CID 133112687) has the molecular formula C17H25F2N3O3S and a molecular weight of 389.47 g/mol. Its IUPAC name is (4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide.

Molecular Properties

Compound Name(4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
PubChem CID133112687
Molecular FormulaC17H25F2N3O3S
Molecular Weight389.47 g/mol
Exact Mass389.16
IUPAC Name(4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
SMILESCN(C)S(=O)(=O)N1CC[C@@]2(O)CCN(Cc3cc(F)cc(F)c3)C[C@H]2C1
InChIInChI=1S/C17H25F2N3O3S/c1-20(2)26(24,25)22-6-4-17(23)3-5-21(11-14(17)12-22)10-13-7-15(18)9-16(19)8-13/h7-9,14,23H,3-6,10-12H2,1-2H3/t14-,17-/m0/s1
InChIKeyYKZUYAMOSAJEPE-YOEHRIQHSA-N
XLogP1.03
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide 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

(4aR,8aR)-7-[(1-cyclopropylimidazol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 72896549
7-[(5-ethyl-2-pyridinyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 156603615
CID 140622433
CID 140622433
(4aS,8aR)-4a-hydroxy-N,N-dimethyl-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-sulfonamide
CID 124896412
(4aR,8aR)-7-(4-cyano-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 72866848
(3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72940483
(4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 133120249
2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide
CID 72874031
(4aS,8aS)-7-(3-cyano-6-methyl-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 133130825
1-[(4aR,8aR)-7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72864299
1-[(4aR,8aR)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72940740
1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea
CID 142777084

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
The IUPAC name of (4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide (CID 133112687) is (4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide.
What is the SMILES notation for (4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
The canonical SMILES for (4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide is CN(C)S(=O)(=O)N1CC[C@@]2(O)CCN(Cc3cc(F)cc(F)c3)C[C@H]2C1.
What is the InChIKey of (4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
The InChIKey is YKZUYAMOSAJEPE-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H25F2N3O3S/c1-20(2)26(24,25)22-6-4-17(23)3-5-21(11-14(17)12-22)10-13-7-15(18)9-16(19)8-13/h7-9,14,23H,3-6,10-12H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of (4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
(4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide has a molecular weight of 389.47 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide is sourced from PubChem (CID 133112687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).