N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide

C26H31ClN2O4S — CID 71068261

IUPACN-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide
SMILESCCN(CC)CCCCN(Cc1cc2c(cc1Cl)OCO2)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C26H31ClN2O4S/c1-3-28(4-2)13-7-8-14-29(18-22-16-25-26(17-24(22)27)33-19-32-25)34(30,31)23-12-11-20-9-5-6-10-21(20)15-23/h5-6,9-12,15-17H,3-4,7-8,13-14,18-19H2,1-2H3
InChIKeyQEZDGCAFFKWMNV-UHFFFAOYSA-N
MW503.06 g/mol
LogP5.53
Rot. Bonds11

About N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide

N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide (PubChem CID 71068261) has the molecular formula C26H31ClN2O4S and a molecular weight of 503.06 g/mol. Its IUPAC name is N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide
PubChem CID71068261
Molecular FormulaC26H31ClN2O4S
Molecular Weight503.06 g/mol
Exact Mass502.17
IUPAC NameN-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide
SMILESCCN(CC)CCCCN(Cc1cc2c(cc1Cl)OCO2)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C26H31ClN2O4S/c1-3-28(4-2)13-7-8-14-29(18-22-16-25-26(17-24(22)27)33-19-32-25)34(30,31)23-12-11-20-9-5-6-10-21(20)15-23/h5-6,9-12,15-17H,3-4,7-8,13-14,18-19H2,1-2H3
InChIKeyQEZDGCAFFKWMNV-UHFFFAOYSA-N
XLogP5.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.06
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(3-hydroxypropyl)naphthalene-2-sulfonamide
CID 115755343
N-(1,3-benzodioxol-5-yl)-N-ethylnaphthalene-2-sulfonamide
CID 3750088
5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
2-[hexyl(naphthalen-2-ylsulfonyl)amino]-N-hydroxyacetamide
CID 143926016
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[ethyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 45375647
N-[2-(diethylamino)ethyl]naphthalene-2-sulfonamide
CID 8716562
3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid
CID 151966350
N-(2-methoxyethyl)-N-[(5-methylfuran-2-yl)methyl]naphthalene-2-sulfonamide
CID 42773342
N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]naphthalene-2-sulfonamide
CID 35527308
2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide
CID 157076055
2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide
CID 22907176
6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 42994897

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide (CID 71068261) is N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide is CCN(CC)CCCCN(Cc1cc2c(cc1Cl)OCO2)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide?
The InChIKey is QEZDGCAFFKWMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4S/c1-3-28(4-2)13-7-8-14-29(18-22-16-25-26(17-24(22)27)33-19-32-25)34(30,31)23-12-11-20-9-5-6-10-21(20)15-23/h5-6,9-12,15-17H,3-4,7-8,13-14,18-19H2,1-2H3.
What are the key properties of N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide?
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide has a molecular weight of 503.06 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 71068261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).