(1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide

C22H25ClN2O4S — CID 11166804

IUPAC(1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide
SMILESO=C(NO)[C@@H]1[C@@H]2CCCC[C@@H]2CCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClN2O4S/c23-18-9-5-15(6-10-18)16-7-11-19(12-8-16)30(28,29)25-14-13-17-3-1-2-4-20(17)21(25)22(26)24-27/h5-12,17,20-21,27H,1-4,13-14H2,(H,24,26)/t17-,20-,21+/m1/s1
InChIKeyXYJZQBRDTPRLDB-UIFIKXQLSA-N
MW448.97 g/mol
LogP4.08
Rot. Bonds4

About (1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide

(1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide (PubChem CID 11166804) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is (1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide
PubChem CID11166804
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Name(1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide
SMILESO=C(NO)[C@@H]1[C@@H]2CCCC[C@@H]2CCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClN2O4S/c23-18-9-5-15(6-10-18)16-7-11-19(12-8-16)30(28,29)25-14-13-17-3-1-2-4-20(17)21(25)22(26)24-27/h5-12,17,20-21,27H,1-4,13-14H2,(H,24,26)/t17-,20-,21+/m1/s1
InChIKeyXYJZQBRDTPRLDB-UIFIKXQLSA-N
XLogP4.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide 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

(3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide
CID 59663821
(2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 58751645
(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
(2S)-1-(4-chlorophenyl)sulfonyl-N-cyclopropylpiperidine-2-carboxamide
CID 92887706
(2S)-1-(4-chlorophenyl)sulfonyl-2-cyclopropylpiperidine
CID 70332287
1-(4-chlorophenyl)sulfonyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 43011395
(2R)-N-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865501
(2R)-N-(3-bromophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865547
(2S)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine-2-carbohydrazide
CID 6930227
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 127042684
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 4034649

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide (CID 11166804) is (1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide is O=C(NO)[C@@H]1[C@@H]2CCCC[C@@H]2CCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide?
The InChIKey is XYJZQBRDTPRLDB-UIFIKXQLSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c23-18-9-5-15(6-10-18)16-7-11-19(12-8-16)30(28,29)25-14-13-17-3-1-2-4-20(17)21(25)22(26)24-27/h5-12,17,20-21,27H,1-4,13-14H2,(H,24,26)/t17-,20-,21+/m1/s1.
What are the key properties of (1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide?
(1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide has a molecular weight of 448.97 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 11166804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).