N-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

C24H31ClN2O5S — CID 51974631

IUPACN-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
SMILESCOc1c2c(c(S(=O)(=O)NCC[C@@H](c3ccc(Cl)cc3)C(C)C)c3c1OCO3)CCN(C)C2
InChIInChI=1S/C24H31ClN2O5S/c1-15(2)18(16-5-7-17(25)8-6-16)9-11-26-33(28,29)24-19-10-12-27(3)13-20(19)21(30-4)22-23(24)32-14-31-22/h5-8,15,18,26H,9-14H2,1-4H3/t18-/m1/s1
InChIKeyJCGXLNCINKMAGL-GOSISDBHSA-N
MW495.04 g/mol
LogP4.17
Rot. Bonds8

About N-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

N-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide (PubChem CID 51974631) has the molecular formula C24H31ClN2O5S and a molecular weight of 495.04 g/mol. Its IUPAC name is N-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
PubChem CID51974631
Molecular FormulaC24H31ClN2O5S
Molecular Weight495.04 g/mol
Exact Mass494.16
IUPAC NameN-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
SMILESCOc1c2c(c(S(=O)(=O)NCC[C@@H](c3ccc(Cl)cc3)C(C)C)c3c1OCO3)CCN(C)C2
InChIInChI=1S/C24H31ClN2O5S/c1-15(2)18(16-5-7-17(25)8-6-16)9-11-26-33(28,29)24-19-10-12-27(3)13-20(19)21(30-4)22-23(24)32-14-31-22/h5-8,15,18,26H,9-14H2,1-4H3/t18-/m1/s1
InChIKeyJCGXLNCINKMAGL-GOSISDBHSA-N
XLogP4.17
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.04
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide?
The IUPAC name of N-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide (CID 51974631) is N-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide.
What is the SMILES notation for N-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide?
The canonical SMILES for N-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide is COc1c2c(c(S(=O)(=O)NCC[C@@H](c3ccc(Cl)cc3)C(C)C)c3c1OCO3)CCN(C)C2.
What is the InChIKey of N-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide?
The InChIKey is JCGXLNCINKMAGL-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31ClN2O5S/c1-15(2)18(16-5-7-17(25)8-6-16)9-11-26-33(28,29)24-19-10-12-27(3)13-20(19)21(30-4)22-23(24)32-14-31-22/h5-8,15,18,26H,9-14H2,1-4H3/t18-/m1/s1.
What are the key properties of N-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide?
N-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide has a molecular weight of 495.04 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide is sourced from PubChem (CID 51974631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).