(2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate

C23H31N3O8S — CID 22095133

IUPAC(2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(NC(=O)OCc2cc(OC)c(OC)c(O)c2C=O)c(C)c1
InChIInChI=1S/C23H31N3O8S/c1-6-26(10-9-24-35(5,30)31)17-7-8-19(15(2)11-17)25-23(29)34-14-16-12-20(32-3)22(33-4)21(28)18(16)13-27/h7-8,11-13,24,28H,6,9-10,14H2,1-5H3,(H,25,29)
InChIKeyNNSKKXORZAZKGI-UHFFFAOYSA-N
MW509.58 g/mol
LogP2.65
Rot. Bonds12

About (2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate

(2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate (PubChem CID 22095133) has the molecular formula C23H31N3O8S and a molecular weight of 509.58 g/mol. Its IUPAC name is (2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate.

Molecular Properties

Compound Name(2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
PubChem CID22095133
Molecular FormulaC23H31N3O8S
Molecular Weight509.58 g/mol
Exact Mass509.18
IUPAC Name(2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(NC(=O)OCc2cc(OC)c(OC)c(O)c2C=O)c(C)c1
InChIInChI=1S/C23H31N3O8S/c1-6-26(10-9-24-35(5,30)31)17-7-8-19(15(2)11-17)25-23(29)34-14-16-12-20(32-3)22(33-4)21(28)18(16)13-27/h7-8,11-13,24,28H,6,9-10,14H2,1-5H3,(H,25,29)
InChIKeyNNSKKXORZAZKGI-UHFFFAOYSA-N
XLogP2.65
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22095187
2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22948506
[4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22095153
N-[2-(N-ethyl-3,4-dimethylanilino)ethyl]methanesulfonamide
CID 21292728
2-(5-chloro-1,3-oxazol-2-yl)ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 59085227
tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
CID 173415406
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;hydrochloride
CID 23320322
(4-formyl-3-hydroxyphenyl)methyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate
CID 22095176
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate
CID 22486762
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide
CID 22776794
2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23399598

Frequently Asked Questions

What is the IUPAC name of (2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?
The IUPAC name of (2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate (CID 22095133) is (2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate.
What is the SMILES notation for (2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?
The canonical SMILES for (2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate is CCN(CCNS(C)(=O)=O)c1ccc(NC(=O)OCc2cc(OC)c(OC)c(O)c2C=O)c(C)c1.
What is the InChIKey of (2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?
The InChIKey is NNSKKXORZAZKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O8S/c1-6-26(10-9-24-35(5,30)31)17-7-8-19(15(2)11-17)25-23(29)34-14-16-12-20(32-3)22(33-4)21(28)18(16)13-27/h7-8,11-13,24,28H,6,9-10,14H2,1-5H3,(H,25,29).
What are the key properties of (2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?
(2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate has a molecular weight of 509.58 g/mol, XLogP of 2.65, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate is sourced from PubChem (CID 22095133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).