4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C20H23ClN2O4S — CID 2093014

IUPAC4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-27-17-7-4-15(5-8-17)10-11-22-20(24)16-6-9-18(21)19(14-16)28(25,26)23-12-2-3-13-23/h4-9,14H,2-3,10-13H2,1H3,(H,22,24)
InChIKeyRNVJQASGJMKQRI-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.11
Rot. Bonds7

About 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2093014) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2093014
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-27-17-7-4-15(5-8-17)10-11-22-20(24)16-6-9-18(21)19(14-16)28(25,26)23-12-2-3-13-23/h4-9,14H,2-3,10-13H2,1H3,(H,22,24)
InChIKeyRNVJQASGJMKQRI-UHFFFAOYSA-N
XLogP3.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 2093014) is 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is RNVJQASGJMKQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-27-17-7-4-15(5-8-17)10-11-22-20(24)16-6-9-18(21)19(14-16)28(25,26)23-12-2-3-13-23/h4-9,14H,2-3,10-13H2,1H3,(H,22,24).
What are the key properties of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 422.93 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2093014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).