CID 154678895

C21H26F3N3O2S3 — CID 154678895

IUPAC—
SMILESN[S-](#[O+])c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(SC(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O2S3/c22-21(23,24)31-20-14-18(32(25)28)6-7-19(20)26-16(8-9-27-10-12-29-13-11-27)15-30-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15,25H2/t16-/m1/s1
InChIKeyAMDZRURQNNKYIH-MRXNPFEDSA-N
MW505.65 g/mol
LogP4.79
Rot. Bonds9

About CID 154678895

CID 154678895 (PubChem CID 154678895) has the molecular formula C21H26F3N3O2S3 and a molecular weight of 505.65 g/mol.

Molecular Properties

Compound NameCID 154678895
PubChem CID154678895
Molecular FormulaC21H26F3N3O2S3
Molecular Weight505.65 g/mol
Exact Mass505.11
IUPAC Name—
SMILESN[S-](#[O+])c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(SC(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O2S3/c22-21(23,24)31-20-14-18(32(25)28)6-7-19(20)26-16(8-9-27-10-12-29-13-11-27)15-30-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15,25H2/t16-/m1/s1
InChIKeyAMDZRURQNNKYIH-MRXNPFEDSA-N
XLogP4.79
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 25058454
tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 170584672
4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide
CID 170584252
ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium
CID 146233360
4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155229471
N-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 162560198
2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 68732956
4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 155569283
7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 170329410
3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide
CID 167702336
(2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine
CID 175839759
4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride
CID 142695734

Frequently Asked Questions

What is the IUPAC name of CID 154678895?
The IUPAC name of CID 154678895 (CID 154678895) is not available.
What is the SMILES notation for CID 154678895?
The canonical SMILES for CID 154678895 is N[S-](#[O+])c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(SC(F)(F)F)c1.
What is the InChIKey of CID 154678895?
The InChIKey is AMDZRURQNNKYIH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26F3N3O2S3/c22-21(23,24)31-20-14-18(32(25)28)6-7-19(20)26-16(8-9-27-10-12-29-13-11-27)15-30-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15,25H2/t16-/m1/s1.
What are the key properties of CID 154678895?
CID 154678895 has a molecular weight of 505.65 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154678895 is sourced from PubChem (CID 154678895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).