2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide

C24H22F8N2O4S2 — CID 143132142

IUPAC2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide
SMILESCC(F)(F)CS(=O)(=O)Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1
InChIInChI=1S/C24H22F8N2O4S2/c1-22(25,26)14-40(36,37)33-16-3-2-4-17(13-16)39-18-7-5-15(6-8-19(35)34-9-11-38-12-10-34)20(23(27,28)29)21(18)24(30,31)32/h2-8,13,33H,9-12,14H2,1H3/b8-6+
InChIKeyHKIVPANTSRKDRG-SOFGYWHQSA-N
MW618.57 g/mol
LogP6.14
Rot. Bonds8

About 2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide

2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide (PubChem CID 143132142) has the molecular formula C24H22F8N2O4S2 and a molecular weight of 618.57 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide
PubChem CID143132142
Molecular FormulaC24H22F8N2O4S2
Molecular Weight618.57 g/mol
Exact Mass618.09
IUPAC Name2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide
SMILESCC(F)(F)CS(=O)(=O)Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1
InChIInChI=1S/C24H22F8N2O4S2/c1-22(25,26)14-40(36,37)33-16-3-2-4-17(13-16)39-18-7-5-15(6-8-19(35)34-9-11-38-12-10-34)20(23(27,28)29)21(18)24(30,31)32/h2-8,13,33H,9-12,14H2,1H3/b8-6+
InChIKeyHKIVPANTSRKDRG-SOFGYWHQSA-N
XLogP6.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.57
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide with MolForge

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Related Compounds

N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]methanesulfonamide
CID 59006897
2-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]acetic acid
CID 59808236
N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]thiophene-3-sulfonamide
CID 59006861
propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
CID 59006905
ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
CID 59006725
N-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-3-nitrobenzenesulfonamide
CID 73030003
(E)-1-morpholin-4-yl-3-[4-[3-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 25032785
1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 72567342
1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75050308
1-butyl-3-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]thiourea
CID 59006719
4-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]cyclohexane-1-carboxylic acid
CID 73070767
(E)-1-morpholin-4-yl-3-[4-[3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 59006915

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide?
The IUPAC name of 2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide (CID 143132142) is 2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide.
What is the SMILES notation for 2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide?
The canonical SMILES for 2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide is CC(F)(F)CS(=O)(=O)Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1.
What is the InChIKey of 2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide?
The InChIKey is HKIVPANTSRKDRG-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H22F8N2O4S2/c1-22(25,26)14-40(36,37)33-16-3-2-4-17(13-16)39-18-7-5-15(6-8-19(35)34-9-11-38-12-10-34)20(23(27,28)29)21(18)24(30,31)32/h2-8,13,33H,9-12,14H2,1H3/b8-6+.
What are the key properties of 2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide?
2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide has a molecular weight of 618.57 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide is sourced from PubChem (CID 143132142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).