5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide

C36H42ClN2O4S+ — CID 59780734

IUPAC5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide
SMILESCc1cc(C)cc(C[N+]2(CCCCN(Cc3ccc4c(c3)OCCO4)S(=O)(=O)c3ccc4c(Cl)cccc4c3)CCCC2)c1
InChIInChI=1S/C36H42ClN2O4S/c1-27-20-28(2)22-30(21-27)26-39(16-5-6-17-39)15-4-3-14-38(25-29-10-13-35-36(23-29)43-19-18-42-35)44(40,41)32-11-12-33-31(24-32)8-7-9-34(33)37/h7-13,20-24H,3-6,14-19,25-26H2,1-2H3/q+1
InChIKeyBRYMGHBRTDVCMM-UHFFFAOYSA-N
MW634.26 g/mol
LogP7.66
Rot. Bonds11

About 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide

5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide (PubChem CID 59780734) has the molecular formula C36H42ClN2O4S+ and a molecular weight of 634.26 g/mol. Its IUPAC name is 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide
PubChem CID59780734
Molecular FormulaC36H42ClN2O4S+
Molecular Weight634.26 g/mol
Exact Mass633.25
IUPAC Name5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide
SMILESCc1cc(C)cc(C[N+]2(CCCCN(Cc3ccc4c(c3)OCCO4)S(=O)(=O)c3ccc4c(Cl)cccc4c3)CCCC2)c1
InChIInChI=1S/C36H42ClN2O4S/c1-27-20-28(2)22-30(21-27)26-39(16-5-6-17-39)15-4-3-14-38(25-29-10-13-35-36(23-29)43-19-18-42-35)44(40,41)32-11-12-33-31(24-32)8-7-9-34(33)37/h7-13,20-24H,3-6,14-19,25-26H2,1-2H3/q+1
InChIKeyBRYMGHBRTDVCMM-UHFFFAOYSA-N
XLogP7.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.26
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide
CID 89247170
N-[(3-chlorophenyl)methyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260167
4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium
CID 59780870
3-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
CID 8751965
N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260229
N-[(3-chlorophenyl)methyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260215
N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1169987
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide
CID 71068261
4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 159925451
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide
CID 55374293

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide (CID 59780734) is 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide is Cc1cc(C)cc(C[N+]2(CCCCN(Cc3ccc4c(c3)OCCO4)S(=O)(=O)c3ccc4c(Cl)cccc4c3)CCCC2)c1.
What is the InChIKey of 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide?
The InChIKey is BRYMGHBRTDVCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN2O4S/c1-27-20-28(2)22-30(21-27)26-39(16-5-6-17-39)15-4-3-14-38(25-29-10-13-35-36(23-29)43-19-18-42-35)44(40,41)32-11-12-33-31(24-32)8-7-9-34(33)37/h7-13,20-24H,3-6,14-19,25-26H2,1-2H3/q+1.
What are the key properties of 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide?
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide has a molecular weight of 634.26 g/mol, XLogP of 7.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 59780734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).