N-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide

C27H32N2O4S — CID 10435289

IUPACN-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(NCC1CCC(CNCc2ccc3c(c2)OCCO3)CC1)c1cccc2ccccc12
InChIInChI=1S/C27H32N2O4S/c30-34(31,27-7-3-5-23-4-1-2-6-24(23)27)29-19-21-10-8-20(9-11-21)17-28-18-22-12-13-25-26(16-22)33-15-14-32-25/h1-7,12-13,16,20-21,28-29H,8-11,14-15,17-19H2
InChIKeyDEQLKPULTLAOCN-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.49
Rot. Bonds8

About N-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide

N-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (PubChem CID 10435289) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
PubChem CID10435289
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC NameN-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(NCC1CCC(CNCc2ccc3c(c2)OCCO3)CC1)c1cccc2ccccc12
InChIInChI=1S/C27H32N2O4S/c30-34(31,27-7-3-5-23-4-1-2-6-24(23)27)29-19-21-10-8-20(9-11-21)17-28-18-22-12-13-25-26(16-22)33-15-14-32-25/h1-7,12-13,16,20-21,28-29H,8-11,14-15,17-19H2
InChIKeyDEQLKPULTLAOCN-UHFFFAOYSA-N
XLogP4.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (CID 10435289) is N-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is O=S(=O)(NCC1CCC(CNCc2ccc3c(c2)OCCO3)CC1)c1cccc2ccccc12.
What is the InChIKey of N-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The InChIKey is DEQLKPULTLAOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c30-34(31,27-7-3-5-23-4-1-2-6-24(23)27)29-19-21-10-8-20(9-11-21)17-28-18-22-12-13-25-26(16-22)33-15-14-32-25/h1-7,12-13,16,20-21,28-29H,8-11,14-15,17-19H2.
What are the key properties of N-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
N-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide has a molecular weight of 480.63 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 10435289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).