N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide

C21H29NO7S — CID 10983024

IUPACN-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(CN(CC(OC)OC)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H29NO7S/c1-15-7-9-17(10-8-15)30(23,24)22(14-20(27-4)28-5)13-16-11-18(25-2)21(29-6)19(12-16)26-3/h7-12,20H,13-14H2,1-6H3
InChIKeyLHFIPOQEWIBEIN-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.83
Rot. Bonds11

About N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide

N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 10983024) has the molecular formula C21H29NO7S and a molecular weight of 439.53 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
PubChem CID10983024
Molecular FormulaC21H29NO7S
Molecular Weight439.53 g/mol
Exact Mass439.17
IUPAC NameN-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(CN(CC(OC)OC)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H29NO7S/c1-15-7-9-17(10-8-15)30(23,24)22(14-20(27-4)28-5)13-16-11-18(25-2)21(29-6)19(12-16)26-3/h7-12,20H,13-14H2,1-6H3
InChIKeyLHFIPOQEWIBEIN-UHFFFAOYSA-N
XLogP2.83
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethoxyethyl)-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 138976845
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
CID 58466455
N-[(2-chloro-4-methylphenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
CID 122457492
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 100789894
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide
CID 102598830
N-[(3,4-dimethoxyphenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methylbenzenesulfonamide
CID 139041059
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-methylbenzenesulfonamide
CID 30173555
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 42704317
4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]benzenesulfonamide
CID 101398637
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide
CID 4346
N-(2,5-dimethylphenyl)-4-methyl-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 10455978
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42841619

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide (CID 10983024) is N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide is COc1cc(CN(CC(OC)OC)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is LHFIPOQEWIBEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO7S/c1-15-7-9-17(10-8-15)30(23,24)22(14-20(27-4)28-5)13-16-11-18(25-2)21(29-6)19(12-16)26-3/h7-12,20H,13-14H2,1-6H3.
What are the key properties of N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 439.53 g/mol, XLogP of 2.83, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 10983024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).