N-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide

C19H22N2O5S — CID 4799545

IUPACN-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC
InChIInChI=1S/C19H22N2O5S/c1-25-17-9-8-15(13-18(17)26-2)20-19(22)14-6-5-7-16(12-14)27(23,24)21-10-3-4-11-21/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,20,22)
InChIKeyHEZAMGNJXCUPKS-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.74
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide

N-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4799545) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4799545
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC
InChIInChI=1S/C19H22N2O5S/c1-25-17-9-8-15(13-18(17)26-2)20-19(22)14-6-5-7-16(12-14)27(23,24)21-10-3-4-11-21/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,20,22)
InChIKeyHEZAMGNJXCUPKS-UHFFFAOYSA-N
XLogP2.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 4799545) is N-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is HEZAMGNJXCUPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-25-17-9-8-15(13-18(17)26-2)20-19(22)14-6-5-7-16(12-14)27(23,24)21-10-3-4-11-21/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,20,22).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
N-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 390.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4799545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).