(4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate

C21H27N3O5S — CID 22095187

IUPAC(4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(NC(=O)OCc2ccc(C=O)cc2)c(C)c1
InChIInChI=1S/C21H27N3O5S/c1-4-24(12-11-22-30(3,27)28)19-9-10-20(16(2)13-19)23-21(26)29-15-18-7-5-17(14-25)6-8-18/h5-10,13-14,22H,4,11-12,15H2,1-3H3,(H,23,26)
InChIKeyFSBYXBVNJOEFHY-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.93
Rot. Bonds10

About (4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate

(4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate (PubChem CID 22095187) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is (4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate.

Molecular Properties

Compound Name(4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
PubChem CID22095187
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name(4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(NC(=O)OCc2ccc(C=O)cc2)c(C)c1
InChIInChI=1S/C21H27N3O5S/c1-4-24(12-11-22-30(3,27)28)19-9-10-20(16(2)13-19)23-21(26)29-15-18-7-5-17(14-25)6-8-18/h5-10,13-14,22H,4,11-12,15H2,1-3H3,(H,23,26)
InChIKeyFSBYXBVNJOEFHY-UHFFFAOYSA-N
XLogP2.93
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2-formyl-3-hydroxy-4,5-dimethoxyphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22095133
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
(4-formyl-3-hydroxyphenyl)methyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate
CID 22095176
2-(5-chloro-1,3-oxazol-2-yl)ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 59085227
N-[2-(N-ethyl-3,4-dimethylanilino)ethyl]methanesulfonamide
CID 21292728
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
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate
CID 22486762
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948513
2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23399598

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?
The IUPAC name of (4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate (CID 22095187) is (4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate.
What is the SMILES notation for (4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?
The canonical SMILES for (4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate is CCN(CCNS(C)(=O)=O)c1ccc(NC(=O)OCc2ccc(C=O)cc2)c(C)c1.
What is the InChIKey of (4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?
The InChIKey is FSBYXBVNJOEFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-4-24(12-11-22-30(3,27)28)19-9-10-20(16(2)13-19)23-21(26)29-15-18-7-5-17(14-25)6-8-18/h5-10,13-14,22H,4,11-12,15H2,1-3H3,(H,23,26).
What are the key properties of (4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?
(4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate has a molecular weight of 433.53 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate is sourced from PubChem (CID 22095187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).