1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea

C18H20F3N5O5S — CID 16962329

IUPAC1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea
SMILESCS(=O)(=O)Nc1cccc(CNC(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H20F3N5O5S/c1-32(30,31)25-14-4-2-3-12(9-14)11-24-17(27)23-8-7-22-15-6-5-13(18(19,20)21)10-16(15)26(28)29/h2-6,9-10,22,25H,7-8,11H2,1H3,(H2,23,24,27)
InChIKeyZCYCIGUCXVKNGF-UHFFFAOYSA-N
MW475.45 g/mol
LogP2.90
Rot. Bonds9

About 1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea

1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea (PubChem CID 16962329) has the molecular formula C18H20F3N5O5S and a molecular weight of 475.45 g/mol. Its IUPAC name is 1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea.

Molecular Properties

Compound Name1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea
PubChem CID16962329
Molecular FormulaC18H20F3N5O5S
Molecular Weight475.45 g/mol
Exact Mass475.11
IUPAC Name1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea
SMILESCS(=O)(=O)Nc1cccc(CNC(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H20F3N5O5S/c1-32(30,31)25-14-4-2-3-12(9-14)11-24-17(27)23-8-7-22-15-6-5-13(18(19,20)21)10-16(15)26(28)29/h2-6,9-10,22,25H,7-8,11H2,1H3,(H2,23,24,27)
InChIKeyZCYCIGUCXVKNGF-UHFFFAOYSA-N
XLogP2.90
TPSA142.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 55587359
N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 9092335
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
3-(methanesulfonamido)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275762
4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549953
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
1-[[3-(methanesulfonamido)phenyl]methyl]-3-(3-methylbutyl)urea
CID 41465627
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8966109
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea?
The IUPAC name of 1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea (CID 16962329) is 1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea.
What is the SMILES notation for 1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea?
The canonical SMILES for 1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea is CS(=O)(=O)Nc1cccc(CNC(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea?
The InChIKey is ZCYCIGUCXVKNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O5S/c1-32(30,31)25-14-4-2-3-12(9-14)11-24-17(27)23-8-7-22-15-6-5-13(18(19,20)21)10-16(15)26(28)29/h2-6,9-10,22,25H,7-8,11H2,1H3,(H2,23,24,27).
What are the key properties of 1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea?
1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea has a molecular weight of 475.45 g/mol, XLogP of 2.90, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methanesulfonamido)phenyl]methyl]-3-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]urea is sourced from PubChem (CID 16962329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).