1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

C24H28FN5O3S — CID 10128090

IUPAC1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)NCCN2CCC(N(C)S(=O)(=O)c3cccc(F)c3)C2)c2ccccc2n1
InChIInChI=1S/C24H28FN5O3S/c1-17-14-23(21-8-3-4-9-22(21)27-17)28-24(31)26-11-13-30-12-10-19(16-30)29(2)34(32,33)20-7-5-6-18(25)15-20/h3-9,14-15,19H,10-13,16H2,1-2H3,(H2,26,27,28,31)
InChIKeyJKYFOBCHGUXCES-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.20
Rot. Bonds7

About 1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (PubChem CID 10128090) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
PubChem CID10128090
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC Name1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)NCCN2CCC(N(C)S(=O)(=O)c3cccc(F)c3)C2)c2ccccc2n1
InChIInChI=1S/C24H28FN5O3S/c1-17-14-23(21-8-3-4-9-22(21)27-17)28-24(31)26-11-13-30-12-10-19(16-30)29(2)34(32,33)20-7-5-6-18(25)15-20/h3-9,14-15,19H,10-13,16H2,1-2H3,(H2,26,27,28,31)
InChIKeyJKYFOBCHGUXCES-UHFFFAOYSA-N
XLogP3.20
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The IUPAC name of 1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (CID 10128090) is 1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.
What is the SMILES notation for 1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The canonical SMILES for 1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is Cc1cc(NC(=O)NCCN2CCC(N(C)S(=O)(=O)c3cccc(F)c3)C2)c2ccccc2n1.
What is the InChIKey of 1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The InChIKey is JKYFOBCHGUXCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c1-17-14-23(21-8-3-4-9-22(21)27-17)28-24(31)26-11-13-30-12-10-19(16-30)29(2)34(32,33)20-7-5-6-18(25)15-20/h3-9,14-15,19H,10-13,16H2,1-2H3,(H2,26,27,28,31).
What are the key properties of 1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea has a molecular weight of 485.59 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(3-fluorophenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is sourced from PubChem (CID 10128090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).