N-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

C18H18ClFN2O4S — CID 2114704

IUPACN-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H18ClFN2O4S/c1-26-16-7-4-12(10-17(16)27(24,25)22-8-2-3-9-22)18(23)21-15-6-5-13(19)11-14(15)20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,23)
InChIKeyBOTLFSQKWGNABJ-UHFFFAOYSA-N
MW412.87 g/mol
LogP3.52
Rot. Bonds5

About N-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

N-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2114704) has the molecular formula C18H18ClFN2O4S and a molecular weight of 412.87 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2114704
Molecular FormulaC18H18ClFN2O4S
Molecular Weight412.87 g/mol
Exact Mass412.07
IUPAC NameN-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H18ClFN2O4S/c1-26-16-7-4-12(10-17(16)27(24,25)22-8-2-3-9-22)18(23)21-15-6-5-13(19)11-14(15)20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,23)
InChIKeyBOTLFSQKWGNABJ-UHFFFAOYSA-N
XLogP3.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (CID 2114704) is N-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is BOTLFSQKWGNABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O4S/c1-26-16-7-4-12(10-17(16)27(24,25)22-8-2-3-9-22)18(23)21-15-6-5-13(19)11-14(15)20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,23).
What are the key properties of N-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
N-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 412.87 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2114704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).