2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide

C18H19ClN2O4S — CID 91753798

IUPAC2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide
SMILESCOC1(c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c2ccccc2C(=O)N1C
InChIInChI=1S/C18H19ClN2O4S/c1-20(2)26(23,24)16-11-12(9-10-15(16)19)18(25-4)14-8-6-5-7-13(14)17(22)21(18)3/h5-11H,1-4H3
InChIKeyBTVURLRTBZYINY-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.52
Rot. Bonds4

About 2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide

2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide (PubChem CID 91753798) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide
PubChem CID91753798
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide
SMILESCOC1(c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c2ccccc2C(=O)N1C
InChIInChI=1S/C18H19ClN2O4S/c1-20(2)26(23,24)16-11-12(9-10-15(16)19)18(25-4)14-8-6-5-7-13(14)17(22)21(18)3/h5-11H,1-4H3
InChIKeyBTVURLRTBZYINY-UHFFFAOYSA-N
XLogP2.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide (CID 91753798) is 2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide is COC1(c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c2ccccc2C(=O)N1C.
What is the InChIKey of 2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is BTVURLRTBZYINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-20(2)26(23,24)16-11-12(9-10-15(16)19)18(25-4)14-8-6-5-7-13(14)17(22)21(18)3/h5-11H,1-4H3.
What are the key properties of 2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide?
2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 394.88 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1-methoxy-2-methyl-3-oxoisoindol-1-yl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 91753798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).