N-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide

C18H19ClN2O3S — CID 2095951

IUPACN-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H19ClN2O3S/c19-16-9-8-15(18(22)20-13-14-6-2-1-3-7-14)12-17(16)25(23,24)21-10-4-5-11-21/h1-3,6-9,12H,4-5,10-11,13H2,(H,20,22)
InChIKeyRKADWXPYIDDOPM-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.05
Rot. Bonds5

About N-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide

N-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2095951) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is N-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2095951
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC NameN-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H19ClN2O3S/c19-16-9-8-15(18(22)20-13-14-6-2-1-3-7-14)12-17(16)25(23,24)21-10-4-5-11-21/h1-3,6-9,12H,4-5,10-11,13H2,(H,20,22)
InChIKeyRKADWXPYIDDOPM-UHFFFAOYSA-N
XLogP3.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 2095951) is N-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is RKADWXPYIDDOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c19-16-9-8-15(18(22)20-13-14-6-2-1-3-7-14)12-17(16)25(23,24)21-10-4-5-11-21/h1-3,6-9,12H,4-5,10-11,13H2,(H,20,22).
What are the key properties of N-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 378.88 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2095951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).