N-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide

C22H29NO6S — CID 134558918

IUPACN-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide
SMILESCCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)CCC=O)c(OC)c1
InChIInChI=1S/C22H29NO6S/c1-5-29-20-10-8-18(22(14-20)28-4)16-23(30(25)12-6-11-24)15-17-7-9-19(26-2)13-21(17)27-3/h7-11,13-14H,5-6,12,15-16H2,1-4H3
InChIKeyDETZQJABIDPPFK-UHFFFAOYSA-N
MW435.54 g/mol
LogP3.37
Rot. Bonds13

About N-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide

N-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide (PubChem CID 134558918) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide
PubChem CID134558918
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide
SMILESCCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)CCC=O)c(OC)c1
InChIInChI=1S/C22H29NO6S/c1-5-29-20-10-8-18(22(14-20)28-4)16-23(30(25)12-6-11-24)15-17-7-9-19(26-2)13-21(17)27-3/h7-11,13-14H,5-6,12,15-16H2,1-4H3
InChIKeyDETZQJABIDPPFK-UHFFFAOYSA-N
XLogP3.37
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,4-dimethoxyphenyl)propyl]-4-ethoxy-2-methoxybenzene
CID 139826457
4-ethoxy-2-methoxy-1-prop-2-enylbenzene
CID 24770498
N-[(2,4-dimethoxyphenyl)methyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 7937784
4-bromo-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfinamide
CID 178057473
N-[(2,4-dimethoxyphenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 115157957
(4-ethoxy-2-methoxyphenyl) formate
CID 54118275
3-(4-ethoxy-2-fluorophenyl)propanal
CID 117286118
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104
2-(2,4-dimethoxyphenyl)ethanesulfinic acid
CID 68550384
N-[(2,4-dimethoxyphenyl)methyl]-2-ethoxy-N-methylbenzamide
CID 18111735
3-(4-ethoxy-2-methoxyphenyl)propanoic acid
CID 97034664
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide (CID 134558918) is N-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide is CCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)CCC=O)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide?
The InChIKey is DETZQJABIDPPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-5-29-20-10-8-18(22(14-20)28-4)16-23(30(25)12-6-11-24)15-17-7-9-19(26-2)13-21(17)27-3/h7-11,13-14H,5-6,12,15-16H2,1-4H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide?
N-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide has a molecular weight of 435.54 g/mol, XLogP of 3.37, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-N-[(4-ethoxy-2-methoxyphenyl)methyl]-3-oxopropane-1-sulfinamide is sourced from PubChem (CID 134558918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).