1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

C23H26ClN5O3S — CID 10217601

IUPAC1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccccc3Cl)C2)c2ccccc2n1
InChIInChI=1S/C23H26ClN5O3S/c1-16-14-21(18-6-2-4-8-20(18)26-16)27-23(30)25-11-13-29-12-10-17(15-29)28-33(31,32)22-9-5-3-7-19(22)24/h2-9,14,17,28H,10-13,15H2,1H3,(H2,25,26,27,30)
InChIKeyQJBQEYMBHRFNCU-UHFFFAOYSA-N
MW488.01 g/mol
LogP3.37
Rot. Bonds7

About 1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (PubChem CID 10217601) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is 1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
PubChem CID10217601
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Name1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccccc3Cl)C2)c2ccccc2n1
InChIInChI=1S/C23H26ClN5O3S/c1-16-14-21(18-6-2-4-8-20(18)26-16)27-23(30)25-11-13-29-12-10-17(15-29)28-33(31,32)22-9-5-3-7-19(22)24/h2-9,14,17,28H,10-13,15H2,1H3,(H2,25,26,27,30)
InChIKeyQJBQEYMBHRFNCU-UHFFFAOYSA-N
XLogP3.37
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The IUPAC name of 1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (CID 10217601) is 1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.
What is the SMILES notation for 1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The canonical SMILES for 1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is Cc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccccc3Cl)C2)c2ccccc2n1.
What is the InChIKey of 1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The InChIKey is QJBQEYMBHRFNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c1-16-14-21(18-6-2-4-8-20(18)26-16)27-23(30)25-11-13-29-12-10-17(15-29)28-33(31,32)22-9-5-3-7-19(22)24/h2-9,14,17,28H,10-13,15H2,1H3,(H2,25,26,27,30).
What are the key properties of 1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea has a molecular weight of 488.01 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(2-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is sourced from PubChem (CID 10217601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).