N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide

C14H21NO6S — CID 10568486

IUPACN-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide
SMILESCCOC(CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)OCC
InChIInChI=1S/C14H21NO6S/c1-4-18-14(19-5-2)9-15(22(3,16)17)11-6-7-12-13(8-11)21-10-20-12/h6-8,14H,4-5,9-10H2,1-3H3
InChIKeyBGKGZDNXQSQFGV-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.58
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide

N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide (PubChem CID 10568486) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide
PubChem CID10568486
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide
SMILESCCOC(CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)OCC
InChIInChI=1S/C14H21NO6S/c1-4-18-14(19-5-2)9-15(22(3,16)17)11-6-7-12-13(8-11)21-10-20-12/h6-8,14H,4-5,9-10H2,1-3H3
InChIKeyBGKGZDNXQSQFGV-UHFFFAOYSA-N
XLogP1.58
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butyl-3-chlorophenyl)-N-(2,2-diethoxyethyl)methanesulfonamide
CID 10833476
N-(2-aminoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 28769971
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide
CID 4346
N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide
CID 141021189
N-[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]ethyl]butanamide
CID 113071629
ethyl 4-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 1289277
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 28571905
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-cyclopropylbutanamide
CID 53282255
N-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide
CID 3434417
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methoxybenzenesulfonamide
CID 3670395
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methoxypropyl)acetamide
CID 2219429
N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
CID 2234575

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide (CID 10568486) is N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide is CCOC(CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)OCC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide?
The InChIKey is BGKGZDNXQSQFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6S/c1-4-18-14(19-5-2)9-15(22(3,16)17)11-6-7-12-13(8-11)21-10-20-12/h6-8,14H,4-5,9-10H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide?
N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide has a molecular weight of 331.39 g/mol, XLogP of 1.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide is sourced from PubChem (CID 10568486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).