2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide

C20H23ClFN3O4S — CID 55761571

IUPAC2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCNC(=O)CCNC(=O)c2ccc(F)cc2Cl)c1
InChIInChI=1S/C20H23ClFN3O4S/c1-13-3-4-14(2)18(11-13)30(28,29)25-10-9-23-19(26)7-8-24-20(27)16-6-5-15(22)12-17(16)21/h3-6,11-12,25H,7-10H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyURCJLNHRMCXTDG-UHFFFAOYSA-N
MW455.94 g/mol
LogP2.31
Rot. Bonds9

About 2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide

2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide (PubChem CID 55761571) has the molecular formula C20H23ClFN3O4S and a molecular weight of 455.94 g/mol. Its IUPAC name is 2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide
PubChem CID55761571
Molecular FormulaC20H23ClFN3O4S
Molecular Weight455.94 g/mol
Exact Mass455.11
IUPAC Name2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCNC(=O)CCNC(=O)c2ccc(F)cc2Cl)c1
InChIInChI=1S/C20H23ClFN3O4S/c1-13-3-4-14(2)18(11-13)30(28,29)25-10-9-23-19(26)7-8-24-20(27)16-6-5-15(22)12-17(16)21/h3-6,11-12,25H,7-10H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyURCJLNHRMCXTDG-UHFFFAOYSA-N
XLogP2.31
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 7478808
2-chloro-4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]benzamide
CID 33430634
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(4-fluorophenyl)propanamide
CID 8893350
N-[(2-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 24639574
N-[(2,4-dimethylphenyl)methyl]-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 46587654
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide
CID 113102991
2-chloro-N-[3-[(2-ethyl-2-hydroxybutyl)amino]-3-oxopropyl]-4-fluorobenzamide
CID 111483229
N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]benzamide
CID 24663420
N-[(2,4-dichlorophenyl)methyl]-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 35806370
N-[3-[2-(2,5-dichlorobenzoyl)hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 24634429
2,4-dichloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 33340835
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 24637071

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide (CID 55761571) is 2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide is Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)CCNC(=O)c2ccc(F)cc2Cl)c1.
What is the InChIKey of 2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide?
The InChIKey is URCJLNHRMCXTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O4S/c1-13-3-4-14(2)18(11-13)30(28,29)25-10-9-23-19(26)7-8-24-20(27)16-6-5-15(22)12-17(16)21/h3-6,11-12,25H,7-10H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide?
2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide has a molecular weight of 455.94 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethylamino]-3-oxopropyl]-4-fluorobenzamide is sourced from PubChem (CID 55761571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).