1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea

C22H19ClFN5O7S — CID 42657227

IUPAC1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N(CCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C22H19ClFN5O7S/c23-20-11-10-19(14-21(20)29(33)34)37(35,36)25-12-1-13-27(17-6-2-15(24)3-7-17)22(30)26-16-4-8-18(9-5-16)28(31)32/h2-11,14,25H,1,12-13H2,(H,26,30)
InChIKeyZEUVMNFNCOKLEJ-UHFFFAOYSA-N
MW551.94 g/mol
LogP4.70
Rot. Bonds10

About 1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea

1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea (PubChem CID 42657227) has the molecular formula C22H19ClFN5O7S and a molecular weight of 551.94 g/mol. Its IUPAC name is 1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea
PubChem CID42657227
Molecular FormulaC22H19ClFN5O7S
Molecular Weight551.94 g/mol
Exact Mass551.07
IUPAC Name1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N(CCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C22H19ClFN5O7S/c23-20-11-10-19(14-21(20)29(33)34)37(35,36)25-12-1-13-27(17-6-2-15(24)3-7-17)22(30)26-16-4-8-18(9-5-16)28(31)32/h2-11,14,25H,1,12-13H2,(H,26,30)
InChIKeyZEUVMNFNCOKLEJ-UHFFFAOYSA-N
XLogP4.70
TPSA164.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.94
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[3-[(4-chlorophenyl)sulfonylamino]propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea
CID 42657265
3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea
CID 42705928
3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]urea
CID 42705425
3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide
CID 42706929
2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid
CID 139396861
3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide
CID 86886982
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea
CID 4233640
3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 2932668
1-(4-fluorophenyl)-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-phenylurea
CID 42705478

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea (CID 42657227) is 1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)N(CCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of 1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea?
The InChIKey is ZEUVMNFNCOKLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O7S/c23-20-11-10-19(14-21(20)29(33)34)37(35,36)25-12-1-13-27(17-6-2-15(24)3-7-17)22(30)26-16-4-8-18(9-5-16)28(31)32/h2-11,14,25H,1,12-13H2,(H,26,30).
What are the key properties of 1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea?
1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea has a molecular weight of 551.94 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 42657227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).