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

C24H29N5O3S — CID 10174002

IUPAC1-[2-[3-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1ccc(S(=O)(=O)NC2CCN(CCNC(=O)Nc3cc(C)nc4ccccc34)C2)cc1
InChIInChI=1S/C24H29N5O3S/c1-17-7-9-20(10-8-17)33(31,32)28-19-11-13-29(16-19)14-12-25-24(30)27-23-15-18(2)26-22-6-4-3-5-21(22)23/h3-10,15,19,28H,11-14,16H2,1-2H3,(H2,25,26,27,30)
InChIKeyIESIXTCSBQUUSJ-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.03
Rot. Bonds7

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

1-[2-[3-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (PubChem CID 10174002) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 1-[2-[3-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[2-[3-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
PubChem CID10174002
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name1-[2-[3-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1ccc(S(=O)(=O)NC2CCN(CCNC(=O)Nc3cc(C)nc4ccccc34)C2)cc1
InChIInChI=1S/C24H29N5O3S/c1-17-7-9-20(10-8-17)33(31,32)28-19-11-13-29(16-19)14-12-25-24(30)27-23-15-18(2)26-22-6-4-3-5-21(22)23/h3-10,15,19,28H,11-14,16H2,1-2H3,(H2,25,26,27,30)
InChIKeyIESIXTCSBQUUSJ-UHFFFAOYSA-N
XLogP3.03
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The IUPAC name of 1-[2-[3-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (CID 10174002) is 1-[2-[3-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.
What is the SMILES notation for 1-[2-[3-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The canonical SMILES for 1-[2-[3-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is Cc1ccc(S(=O)(=O)NC2CCN(CCNC(=O)Nc3cc(C)nc4ccccc34)C2)cc1.
What is the InChIKey of 1-[2-[3-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The InChIKey is IESIXTCSBQUUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-17-7-9-20(10-8-17)33(31,32)28-19-11-13-29(16-19)14-12-25-24(30)27-23-15-18(2)26-22-6-4-3-5-21(22)23/h3-10,15,19,28H,11-14,16H2,1-2H3,(H2,25,26,27,30).
What are the key properties of 1-[2-[3-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
1-[2-[3-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea has a molecular weight of 467.60 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is sourced from PubChem (CID 10174002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).