(3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide

C19H23N3O2S — CID 156650599

IUPAC(3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2NCC[C@H]2CN3)cc1C
InChIInChI=1S/C19H23N3O2S/c1-12-3-4-15(9-13(12)2)22-25(23,24)16-5-6-18-17(10-16)19-14(11-21-18)7-8-20-19/h3-6,9-10,14,19-22H,7-8,11H2,1-2H3/t14-,19-/m0/s1
InChIKeyPAFTXLACLJPHJA-LIRRHRJNSA-N
MW357.48 g/mol
LogP3.18
Rot. Bonds3

About (3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide

(3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide (PubChem CID 156650599) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide
PubChem CID156650599
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2NCC[C@H]2CN3)cc1C
InChIInChI=1S/C19H23N3O2S/c1-12-3-4-15(9-13(12)2)22-25(23,24)16-5-6-18-17(10-16)19-14(11-21-18)7-8-20-19/h3-6,9-10,14,19-22H,7-8,11H2,1-2H3/t14-,19-/m0/s1
InChIKeyPAFTXLACLJPHJA-LIRRHRJNSA-N
XLogP3.18
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

1-N-cyclopropyl-4-N-(3,4-dimethylphenyl)benzene-1,4-disulfonamide
CID 35506541
N-(3,4-dibromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 156650722
(3aS)-N-(3,4-dimethylphenyl)-4-naphthalen-1-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 170925270
(3aS,4S,9bR)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776076
(3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 170925222
cyclohexane;N-(3,4-dibromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 156650721
N-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237531
(3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 170925233
(3aR,4S,9bS)-4-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22331741
(3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 170925242
(3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 159097043
4-N-(3,4-dimethylphenyl)-1-N-methylbenzene-1,4-disulfonamide
CID 46555814

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide?
The IUPAC name of (3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide (CID 156650599) is (3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide?
The canonical SMILES for (3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2NCC[C@H]2CN3)cc1C.
What is the InChIKey of (3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide?
The InChIKey is PAFTXLACLJPHJA-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-12-3-4-15(9-13(12)2)22-25(23,24)16-5-6-18-17(10-16)19-14(11-21-18)7-8-20-19/h3-6,9-10,14,19-22H,7-8,11H2,1-2H3/t14-,19-/m0/s1.
What are the key properties of (3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide?
(3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide has a molecular weight of 357.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide is sourced from PubChem (CID 156650599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).