4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane

C29H32ClF3N2OS2 — CID 142014136

IUPAC4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane
SMILESCC(c1ccccc1CCCC(=O)N1CCSCC1)N(Sc1ccc(Cl)cc1)c1cc(F)ccc1F.CF
InChIInChI=1S/C28H29ClF2N2OS2.CH3F/c1-20(25-7-3-2-5-21(25)6-4-8-28(34)32-15-17-35-18-16-32)33(27-19-23(30)11-14-26(27)31)36-24-12-9-22(29)10-13-24;1-2/h2-3,5,7,9-14,19-20H,4,6,8,15-18H2,1H3;1H3
InChIKeyOLCLYFBLSDGORI-UHFFFAOYSA-N
MW581.17 g/mol
LogP8.38
Rot. Bonds9

About 4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane

4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane (PubChem CID 142014136) has the molecular formula C29H32ClF3N2OS2 and a molecular weight of 581.17 g/mol. Its IUPAC name is 4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane.

Molecular Properties

Compound Name4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane
PubChem CID142014136
Molecular FormulaC29H32ClF3N2OS2
Molecular Weight581.17 g/mol
Exact Mass580.16
IUPAC Name4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane
SMILESCC(c1ccccc1CCCC(=O)N1CCSCC1)N(Sc1ccc(Cl)cc1)c1cc(F)ccc1F.CF
InChIInChI=1S/C28H29ClF2N2OS2.CH3F/c1-20(25-7-3-2-5-21(25)6-4-8-28(34)32-15-17-35-18-16-32)33(27-19-23(30)11-14-26(27)31)36-24-12-9-22(29)10-13-24;1-2/h2-3,5,7,9-14,19-20H,4,6,8,15-18H2,1H3;1H3
InChIKeyOLCLYFBLSDGORI-UHFFFAOYSA-N
XLogP8.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.17
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide
CID 142014030
4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid
CID 23401859
N-[3-[2-[1-[5-chloro-N-(4-chlorophenyl)sulfanyl-2-(hydroxymethyl)anilino]ethyl]phenyl]propyl]-N-diazenylmethanimidamide
CID 142013995
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 110611599
5-(4-amino-2-chlorophenyl)-1-(1,3-thiazolidin-3-yl)pentan-1-one
CID 19772118
4-(2-chlorophenyl)-1-piperazin-1-ylbutan-1-one
CID 83924216
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 55690423
5-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]pentan-1-one
CID 57153662
4-(2-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]butan-1-one
CID 110423196
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 110604596
6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one
CID 56813513
4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 16938698

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane?
The IUPAC name of 4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane (CID 142014136) is 4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane.
What is the SMILES notation for 4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane?
The canonical SMILES for 4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane is CC(c1ccccc1CCCC(=O)N1CCSCC1)N(Sc1ccc(Cl)cc1)c1cc(F)ccc1F.CF.
What is the InChIKey of 4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane?
The InChIKey is OLCLYFBLSDGORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N2OS2.CH3F/c1-20(25-7-3-2-5-21(25)6-4-8-28(34)32-15-17-35-18-16-32)33(27-19-23(30)11-14-26(27)31)36-24-12-9-22(29)10-13-24;1-2/h2-3,5,7,9-14,19-20H,4,6,8,15-18H2,1H3;1H3.
What are the key properties of 4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane?
4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane has a molecular weight of 581.17 g/mol, XLogP of 8.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(N-(4-chlorophenyl)sulfanyl-2,5-difluoroanilino)ethyl]phenyl]-1-thiomorpholin-4-ylbutan-1-one;fluoromethane is sourced from PubChem (CID 142014136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).