N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C24H31N3O4S — CID 68959952

IUPACN-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccc(N2CCN(C)CC2)c2c1CC[C@@H](NS(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C24H31N3O4S/c1-17-3-7-22(27-11-9-26(2)10-12-27)21-15-18(4-6-20(17)21)25-32(28,29)19-5-8-23-24(16-19)31-14-13-30-23/h3,5,7-8,16,18,25H,4,6,9-15H2,1-2H3/t18-/m1/s1
InChIKeyJVNVLAKVSABDGC-GOSISDBHSA-N
MW457.60 g/mol
LogP2.35
Rot. Bonds4

About N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 68959952) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID68959952
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccc(N2CCN(C)CC2)c2c1CC[C@@H](NS(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C24H31N3O4S/c1-17-3-7-22(27-11-9-26(2)10-12-27)21-15-18(4-6-20(17)21)25-32(28,29)19-5-8-23-24(16-19)31-14-13-30-23/h3,5,7-8,16,18,25H,4,6,9-15H2,1-2H3/t18-/m1/s1
InChIKeyJVNVLAKVSABDGC-GOSISDBHSA-N
XLogP2.35
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

4-ethyl-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzenesulfonamide
CID 24763183
N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide
CID 24762774
5-(benzenesulfonyl)-N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-2-sulfonamide
CID 24762854
N-(1-cyclopropylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17455064
N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 56921270
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42267855
N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2470338
N-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)cyclohexyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55361585
3-amino-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 43373442
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 11880721
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388653
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 26918874

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 68959952) is N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1ccc(N2CCN(C)CC2)c2c1CC[C@@H](NS(=O)(=O)c1ccc3c(c1)OCCO3)C2.
What is the InChIKey of N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is JVNVLAKVSABDGC-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-17-3-7-22(27-11-9-26(2)10-12-27)21-15-18(4-6-20(17)21)25-32(28,29)19-5-8-23-24(16-19)31-14-13-30-23/h3,5,7-8,16,18,25H,4,6,9-15H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 457.60 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 68959952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).