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

C25H31N5O4S — CID 10217759

IUPAC1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCOc1cccc(S(=O)(=O)N(C)C2CCN(CCNC(=O)Nc3cc(C)nc4ccccc34)C2)c1
InChIInChI=1S/C25H31N5O4S/c1-18-15-24(22-9-4-5-10-23(22)27-18)28-25(31)26-12-14-30-13-11-19(17-30)29(2)35(32,33)21-8-6-7-20(16-21)34-3/h4-10,15-16,19H,11-14,17H2,1-3H3,(H2,26,27,28,31)
InChIKeyGYEVUSJPLURXEL-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.07
Rot. Bonds8

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

1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (PubChem CID 10217759) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
PubChem CID10217759
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCOc1cccc(S(=O)(=O)N(C)C2CCN(CCNC(=O)Nc3cc(C)nc4ccccc34)C2)c1
InChIInChI=1S/C25H31N5O4S/c1-18-15-24(22-9-4-5-10-23(22)27-18)28-25(31)26-12-14-30-13-11-19(17-30)29(2)35(32,33)21-8-6-7-20(16-21)34-3/h4-10,15-16,19H,11-14,17H2,1-3H3,(H2,26,27,28,31)
InChIKeyGYEVUSJPLURXEL-UHFFFAOYSA-N
XLogP3.07
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[3-[benzenesulfonyl(methyl)amino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 10151832
1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11465185
1-(2-methylquinolin-4-yl)-3-[2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 10150609
1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 11317629
1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 90763388
1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea
CID 10174859
1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea
CID 68847568
1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 10196262
1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 174475479
N-benzyl-1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-phenylpiperidine-4-carboxamide
CID 69220967
1-[2-[4-[benzenesulfonyl(cyclopropyl)amino]piperidin-1-yl]ethyl]-3-(2,6-dimethyl-4-pyridinyl)urea
CID 11397292
1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide
CID 11260308

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The IUPAC name of 1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (CID 10217759) is 1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.
What is the SMILES notation for 1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The canonical SMILES for 1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is COc1cccc(S(=O)(=O)N(C)C2CCN(CCNC(=O)Nc3cc(C)nc4ccccc34)C2)c1.
What is the InChIKey of 1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The InChIKey is GYEVUSJPLURXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-18-15-24(22-9-4-5-10-23(22)27-18)28-25(31)26-12-14-30-13-11-19(17-30)29(2)35(32,33)21-8-6-7-20(16-21)34-3/h4-10,15-16,19H,11-14,17H2,1-3H3,(H2,26,27,28,31).
What are the key properties of 1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea has a molecular weight of 497.62 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is sourced from PubChem (CID 10217759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).