N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide

C24H33NO7S — CID 54215134

IUPACN-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide
SMILESCCCOC(CN(Cc1ccc2c(c1OC)OCO2)S(=O)(=O)c1ccc(C)cc1)OCCC
InChIInChI=1S/C24H33NO7S/c1-5-13-29-22(30-14-6-2)16-25(33(26,27)20-10-7-18(3)8-11-20)15-19-9-12-21-24(23(19)28-4)32-17-31-21/h7-12,22H,5-6,13-17H2,1-4H3
InChIKeyPYQKUCWSVQKSFJ-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.10
Rot. Bonds13

About N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide

N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 54215134) has the molecular formula C24H33NO7S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID54215134
Molecular FormulaC24H33NO7S
Molecular Weight479.60 g/mol
Exact Mass479.20
IUPAC NameN-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide
SMILESCCCOC(CN(Cc1ccc2c(c1OC)OCO2)S(=O)(=O)c1ccc(C)cc1)OCCC
InChIInChI=1S/C24H33NO7S/c1-5-13-29-22(30-14-6-2)16-25(33(26,27)20-10-7-18(3)8-11-20)15-19-9-12-21-24(23(19)28-4)32-17-31-21/h7-12,22H,5-6,13-17H2,1-4H3
InChIKeyPYQKUCWSVQKSFJ-UHFFFAOYSA-N
XLogP4.10
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.10
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-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide
CID 4346
N-[(2-chloro-4-methylphenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
CID 122457492
N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 10983024
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 11127161
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
CID 58466455
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 102210966
8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
CID 159550981
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 3217000
N-(2,2-dimethoxyethyl)-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 138976845
1-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-ol
CID 117317889
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1162109

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide (CID 54215134) is N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide is CCCOC(CN(Cc1ccc2c(c1OC)OCO2)S(=O)(=O)c1ccc(C)cc1)OCCC.
What is the InChIKey of N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is PYQKUCWSVQKSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO7S/c1-5-13-29-22(30-14-6-2)16-25(33(26,27)20-10-7-18(3)8-11-20)15-19-9-12-21-24(23(19)28-4)32-17-31-21/h7-12,22H,5-6,13-17H2,1-4H3.
What are the key properties of N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide?
N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 479.60 g/mol, XLogP of 4.10, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54215134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).