1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea

C18H21F3N4O4S — CID 35672961

IUPAC1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)NCc2cccnc2OCC(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4O4S/c1-13-4-6-15(7-5-13)30(27,28)25-10-9-23-17(26)24-11-14-3-2-8-22-16(14)29-12-18(19,20)21/h2-8,25H,9-12H2,1H3,(H2,23,24,26)
InChIKeyOURAJBNEXQNYSQ-UHFFFAOYSA-N
MW446.45 g/mol
LogP2.11
Rot. Bonds9

About 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea

1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea (PubChem CID 35672961) has the molecular formula C18H21F3N4O4S and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
PubChem CID35672961
Molecular FormulaC18H21F3N4O4S
Molecular Weight446.45 g/mol
Exact Mass446.12
IUPAC Name1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)NCc2cccnc2OCC(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4O4S/c1-13-4-6-15(7-5-13)30(27,28)25-10-9-23-17(26)24-11-14-3-2-8-22-16(14)29-12-18(19,20)21/h2-8,25H,9-12H2,1H3,(H2,23,24,26)
InChIKeyOURAJBNEXQNYSQ-UHFFFAOYSA-N
XLogP2.11
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
CID 55793336
3-[(2-chlorophenyl)sulfonylamino]-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 55638530
N-[(2-ethoxy-3-pyridinyl)methyl]-4-methylbenzenesulfonamide
CID 35389857
2-hydroxy-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 37297652
2-methyl-1-[(4-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111245298
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 38533028
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 46447470
(2R)-2-amino-3-hydroxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 142480215
2-oxo-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 46406856
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134006403
(2R)-2-pyrazol-1-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 94022211
2-phenylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 55613812

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea (CID 35672961) is 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea is Cc1ccc(S(=O)(=O)NCCNC(=O)NCc2cccnc2OCC(F)(F)F)cc1.
What is the InChIKey of 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
The InChIKey is OURAJBNEXQNYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O4S/c1-13-4-6-15(7-5-13)30(27,28)25-10-9-23-17(26)24-11-14-3-2-8-22-16(14)29-12-18(19,20)21/h2-8,25H,9-12H2,1H3,(H2,23,24,26).
What are the key properties of 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea has a molecular weight of 446.45 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 35672961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).