N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide

C21H18ClFN4O3S2 — CID 15955499

IUPACN-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCS(=O)(=O)Nc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1Cl
InChIInChI=1S/C21H18ClFN4O3S2/c1-32(29,30)27-19-11-10-15(12-17(19)22)26-21(31)25-14-8-6-13(7-9-14)24-20(28)16-4-2-3-5-18(16)23/h2-12,27H,1H3,(H,24,28)(H2,25,26,31)
InChIKeyABLXTILENPDUHD-UHFFFAOYSA-N
MW492.99 g/mol
LogP4.91
Rot. Bonds6

About N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide

N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide (PubChem CID 15955499) has the molecular formula C21H18ClFN4O3S2 and a molecular weight of 492.99 g/mol. Its IUPAC name is N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
PubChem CID15955499
Molecular FormulaC21H18ClFN4O3S2
Molecular Weight492.99 g/mol
Exact Mass492.05
IUPAC NameN-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCS(=O)(=O)Nc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1Cl
InChIInChI=1S/C21H18ClFN4O3S2/c1-32(29,30)27-19-11-10-15(12-17(19)22)26-21(31)25-14-8-6-13(7-9-14)24-20(28)16-4-2-3-5-18(16)23/h2-12,27H,1H3,(H,24,28)(H2,25,26,31)
InChIKeyABLXTILENPDUHD-UHFFFAOYSA-N
XLogP4.91
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
CID 10299114
3-chloro-N-(3-chloro-4-fluorophenyl)-4-(methanesulfonamido)benzamide
CID 46778692
1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea
CID 8625148
5-chloro-2-fluoro-N-[4-fluoro-3-(methanesulfonamido)phenyl]benzamide
CID 25487071
2-bromo-N-[3-chloro-4-(methanesulfonamido)phenyl]furan-3-carboxamide
CID 106853250
3-chloro-4-(methanesulfonamido)-N-phenylbenzamide
CID 38014443
N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955740
2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide
CID 15955682
2-chloro-6-fluoro-N-[3-(methanesulfonamido)-4-methylphenyl]benzamide
CID 2811607
N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955540
N-[3-chloro-4-(methanesulfonamido)phenyl]methanesulfonamide
CID 5120140
N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide (CID 15955499) is N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide is CS(=O)(=O)Nc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1Cl.
What is the InChIKey of N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide?
The InChIKey is ABLXTILENPDUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3S2/c1-32(29,30)27-19-11-10-15(12-17(19)22)26-21(31)25-14-8-6-13(7-9-14)24-20(28)16-4-2-3-5-18(16)23/h2-12,27H,1H3,(H,24,28)(H2,25,26,31).
What are the key properties of N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide?
N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide has a molecular weight of 492.99 g/mol, XLogP of 4.91, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 15955499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).