N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide

C22H21FN2O3S2 — CID 22781714

IUPACN-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C22H21FN2O3S2/c1-15-3-13-21(14-4-15)30(27,28)25-19-9-11-20(12-10-19)29-16(2)22(26)24-18-7-5-17(23)6-8-18/h3-14,16,25H,1-2H3,(H,24,26)
InChIKeyFPANXKHZWBSPBA-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.05
Rot. Bonds7

About N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide

N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide (PubChem CID 22781714) has the molecular formula C22H21FN2O3S2 and a molecular weight of 444.55 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
PubChem CID22781714
Molecular FormulaC22H21FN2O3S2
Molecular Weight444.55 g/mol
Exact Mass444.10
IUPAC NameN-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C22H21FN2O3S2/c1-15-3-13-21(14-4-15)30(27,28)25-19-9-11-20(12-10-19)29-16(2)22(26)24-18-7-5-17(23)6-8-18/h3-14,16,25H,1-2H3,(H,24,26)
InChIKeyFPANXKHZWBSPBA-UHFFFAOYSA-N
XLogP5.05
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-fluorophenyl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 7553964
(2S)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 41326927
(2S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 126187597
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 21167345
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 25045380
(2S)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 126184839
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-phenylpropanamide
CID 22776010
(2R)-2-(4-fluorophenyl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2639557
(2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 94012347
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-methylsulfanylphenyl)propanamide
CID 9180009
(2S)-2-(4-methylphenyl)sulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide
CID 9429388
(2S)-2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7284377

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide (CID 22781714) is N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide is Cc1ccc(S(=O)(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
The InChIKey is FPANXKHZWBSPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S2/c1-15-3-13-21(14-4-15)30(27,28)25-19-9-11-20(12-10-19)29-16(2)22(26)24-18-7-5-17(23)6-8-18/h3-14,16,25H,1-2H3,(H,24,26).
What are the key properties of N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide has a molecular weight of 444.55 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 22781714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).