N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide

C21H26N2O5S — CID 2481394

IUPACN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1cccc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC
InChIInChI=1S/C21H26N2O5S/c1-22(15-17-7-6-8-19(27-2)20(17)28-3)21(24)16-9-11-18(12-10-16)29(25,26)23-13-4-5-14-23/h6-12H,4-5,13-15H2,1-3H3
InChIKeyPBNJVUPNWTXCES-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.76
Rot. Bonds7

About N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2481394) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2481394
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1cccc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC
InChIInChI=1S/C21H26N2O5S/c1-22(15-17-7-6-8-19(27-2)20(17)28-3)21(24)16-9-11-18(12-10-16)29(25,26)23-13-4-5-14-23/h6-12H,4-5,13-15H2,1-3H3
InChIKeyPBNJVUPNWTXCES-UHFFFAOYSA-N
XLogP2.76
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide (CID 2481394) is N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide is COc1cccc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is PBNJVUPNWTXCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-22(15-17-7-6-8-19(27-2)20(17)28-3)21(24)16-9-11-18(12-10-16)29(25,26)23-13-4-5-14-23/h6-12H,4-5,13-15H2,1-3H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 418.52 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2481394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).