(4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid

C17H16ClFN2O5S — CID 156652582

IUPAC(4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid
SMILESO=C(NCCCN(C(=O)O)c1ccc(S(=O)(=O)Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H16ClFN2O5S/c18-27(25,26)15-8-6-14(7-9-15)21(17(23)24)11-1-10-20-16(22)12-2-4-13(19)5-3-12/h2-9H,1,10-11H2,(H,20,22)(H,23,24)
InChIKeyOSNXHZPSTDTFAF-UHFFFAOYSA-N
MW414.84 g/mol
LogP3.06
Rot. Bonds7

About (4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid

(4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid (PubChem CID 156652582) has the molecular formula C17H16ClFN2O5S and a molecular weight of 414.84 g/mol. Its IUPAC name is (4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid.

Molecular Properties

Compound Name(4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid
PubChem CID156652582
Molecular FormulaC17H16ClFN2O5S
Molecular Weight414.84 g/mol
Exact Mass414.05
IUPAC Name(4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid
SMILESO=C(NCCCN(C(=O)O)c1ccc(S(=O)(=O)Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H16ClFN2O5S/c18-27(25,26)15-8-6-14(7-9-15)21(17(23)24)11-1-10-20-16(22)12-2-4-13(19)5-3-12/h2-9H,1,10-11H2,(H,20,22)(H,23,24)
InChIKeyOSNXHZPSTDTFAF-UHFFFAOYSA-N
XLogP3.06
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride
CID 115519611
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
4-(nonylcarbamoyl)benzenesulfonyl chloride
CID 110823481
N-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)sulfamoyl]benzamide
CID 109060264
4-ethyl-N-[3-[4-fluoro-N-(phenylcarbamoyl)anilino]propyl]benzamide
CID 42704534
N-[3-[(4-tert-butylphenyl)sulfonylamino]propyl]-4-fluoro-N-(4-fluorophenyl)benzamide
CID 42726216
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42725862
4-fluoro-N-(5-hydroxypentyl)benzamide
CID 107317186
N-[2-(N,4-diacetylanilino)ethyl]-4-fluorobenzamide
CID 113061648
4-fluoro-N-(3-methylsulfonylpropyl)benzamide
CID 60859209
N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-4-fluorobenzamide
CID 113059098

Frequently Asked Questions

What is the IUPAC name of (4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid?
The IUPAC name of (4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid (CID 156652582) is (4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid.
What is the SMILES notation for (4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid?
The canonical SMILES for (4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid is O=C(NCCCN(C(=O)O)c1ccc(S(=O)(=O)Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of (4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid?
The InChIKey is OSNXHZPSTDTFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O5S/c18-27(25,26)15-8-6-14(7-9-15)21(17(23)24)11-1-10-20-16(22)12-2-4-13(19)5-3-12/h2-9H,1,10-11H2,(H,20,22)(H,23,24).
What are the key properties of (4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid?
(4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid has a molecular weight of 414.84 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid is sourced from PubChem (CID 156652582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).