N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide

C18H19ClN2O6S — CID 1090676

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C18H19ClN2O6S/c1-25-15-6-4-13(19)8-14(15)21(28(2,23)24)10-18(22)20-9-12-3-5-16-17(7-12)27-11-26-16/h3-8H,9-11H2,1-2H3,(H,20,22)
InChIKeyPKMNCHYABFQGPJ-UHFFFAOYSA-N
MW426.88 g/mol
LogP2.16
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide (PubChem CID 1090676) has the molecular formula C18H19ClN2O6S and a molecular weight of 426.88 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
PubChem CID1090676
Molecular FormulaC18H19ClN2O6S
Molecular Weight426.88 g/mol
Exact Mass426.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C18H19ClN2O6S/c1-25-15-6-4-13(19)8-14(15)21(28(2,23)24)10-18(22)20-9-12-3-5-16-17(7-12)27-11-26-16/h3-8H,9-11H2,1-2H3,(H,20,22)
InChIKeyPKMNCHYABFQGPJ-UHFFFAOYSA-N
XLogP2.16
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
CID 1091460
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 1090652
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide
CID 1090564
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 3470704
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30222084
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 30222080
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30222196
N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
CID 21367254
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 30222085
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-methylacetamide
CID 904036
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 30222191
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
CID 126392238

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide (CID 1090676) is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide is COc1ccc(Cl)cc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is PKMNCHYABFQGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6S/c1-25-15-6-4-13(19)8-14(15)21(28(2,23)24)10-18(22)20-9-12-3-5-16-17(7-12)27-11-26-16/h3-8H,9-11H2,1-2H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 426.88 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 1090676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).