(3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane

C25H35N3O3S — CID 156650690

IUPAC(3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane
SMILESC1CCCCC1.CN(C)c1cccc(NS(=O)(=O)c2ccc3c(c2)C2OCC[C@H]2CN3)c1
InChIInChI=1S/C19H23N3O3S.C6H12/c1-22(2)15-5-3-4-14(10-15)21-26(23,24)16-6-7-18-17(11-16)19-13(12-20-18)8-9-25-19;1-2-4-6-5-3-1/h3-7,10-11,13,19-21H,8-9,12H2,1-2H3;1-6H2/t13-,19?;/m0./s1
InChIKeyCROVOFOAUOSUSB-VMZFVTBHSA-N
MW457.64 g/mol
LogP5.40
Rot. Bonds4

About (3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane

(3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane (PubChem CID 156650690) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is (3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane.

Molecular Properties

Compound Name(3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane
PubChem CID156650690
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name(3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane
SMILESC1CCCCC1.CN(C)c1cccc(NS(=O)(=O)c2ccc3c(c2)C2OCC[C@H]2CN3)c1
InChIInChI=1S/C19H23N3O3S.C6H12/c1-22(2)15-5-3-4-14(10-15)21-26(23,24)16-6-7-18-17(11-16)19-13(12-20-18)8-9-25-19;1-2-4-6-5-3-1/h3-7,10-11,13,19-21H,8-9,12H2,1-2H3;1-6H2/t13-,19?;/m0./s1
InChIKeyCROVOFOAUOSUSB-VMZFVTBHSA-N
XLogP5.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_H(6)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane?
The IUPAC name of (3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane (CID 156650690) is (3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane.
What is the SMILES notation for (3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane?
The canonical SMILES for (3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane is C1CCCCC1.CN(C)c1cccc(NS(=O)(=O)c2ccc3c(c2)C2OCC[C@H]2CN3)c1.
What is the InChIKey of (3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane?
The InChIKey is CROVOFOAUOSUSB-VMZFVTBHSA-N. The full InChI is InChI=1S/C19H23N3O3S.C6H12/c1-22(2)15-5-3-4-14(10-15)21-26(23,24)16-6-7-18-17(11-16)19-13(12-20-18)8-9-25-19;1-2-4-6-5-3-1/h3-7,10-11,13,19-21H,8-9,12H2,1-2H3;1-6H2/t13-,19?;/m0./s1.
What are the key properties of (3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane?
(3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane has a molecular weight of 457.64 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-[3-(dimethylamino)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide;cyclohexane is sourced from PubChem (CID 156650690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).