N-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

C20H24FN3O3S — CID 55978085

IUPACN-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCN(CCCNC(=O)C=Cc1ccc(NS(C)(=O)=O)cc1)c1ccccc1F
InChIInChI=1S/C20H24FN3O3S/c1-24(19-7-4-3-6-18(19)21)15-5-14-22-20(25)13-10-16-8-11-17(12-9-16)23-28(2,26)27/h3-4,6-13,23H,5,14-15H2,1-2H3,(H,22,25)
InChIKeyOXUDTCWNFSPCGM-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.85
Rot. Bonds9

About N-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

N-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (PubChem CID 55978085) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
PubChem CID55978085
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC NameN-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCN(CCCNC(=O)C=Cc1ccc(NS(C)(=O)=O)cc1)c1ccccc1F
InChIInChI=1S/C20H24FN3O3S/c1-24(19-7-4-3-6-18(19)21)15-5-14-22-20(25)13-10-16-8-11-17(12-9-16)23-28(2,26)27/h3-4,6-13,23H,5,14-15H2,1-2H3,(H,22,25)
InChIKeyOXUDTCWNFSPCGM-UHFFFAOYSA-N
XLogP2.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55953718
4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid
CID 91942717
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 90264801
N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide;hydrochloride
CID 158649550
3-amino-N-[3-(2-fluoro-N-methylanilino)propyl]-2-methylbutanamide;dihydrochloride
CID 120503280
N-[3-(N-methylanilino)propyl]-4-[[(Z)-2-phenylethenyl]sulfonylamino]benzamide
CID 97428973
(E)-3-[4-(methanesulfonamido)phenyl]-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 51333617
N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide
CID 35619967
4-amino-N-[3-(2-fluoro-N-methylanilino)propyl]pentanamide
CID 120564944
4-(cyclopropanecarbonylamino)-N-[3-(2-fluoro-N-methylanilino)propyl]benzamide
CID 55907767

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (CID 55978085) is N-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is CN(CCCNC(=O)C=Cc1ccc(NS(C)(=O)=O)cc1)c1ccccc1F.
What is the InChIKey of N-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The InChIKey is OXUDTCWNFSPCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-24(19-7-4-3-6-18(19)21)15-5-14-22-20(25)13-10-16-8-11-17(12-9-16)23-28(2,26)27/h3-4,6-13,23H,5,14-15H2,1-2H3,(H,22,25).
What are the key properties of N-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
N-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide has a molecular weight of 405.50 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is sourced from PubChem (CID 55978085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).