ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate

C23H32FNO4S — CID 145238433

IUPACethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate
SMILESCC.CCCCCCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1ccccc1
InChIInChI=1S/C21H26FNO4S.C2H6/c1-3-4-5-9-14-28(25,26)23(19-10-7-6-8-11-19)16-18-13-12-17(15-20(18)22)21(24)27-2;1-2/h6-8,10-13,15H,3-5,9,14,16H2,1-2H3;1-2H3
InChIKeyMVLZZAOLBMPDPH-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.56
Rot. Bonds10

About ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate

ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate (PubChem CID 145238433) has the molecular formula C23H32FNO4S and a molecular weight of 437.58 g/mol. Its IUPAC name is ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate.

Molecular Properties

Compound Nameethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate
PubChem CID145238433
Molecular FormulaC23H32FNO4S
Molecular Weight437.58 g/mol
Exact Mass437.20
IUPAC Nameethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate
SMILESCC.CCCCCCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1ccccc1
InChIInChI=1S/C21H26FNO4S.C2H6/c1-3-4-5-9-14-28(25,26)23(19-10-7-6-8-11-19)16-18-13-12-17(15-20(18)22)21(24)27-2;1-2/h6-8,10-13,15H,3-5,9,14,16H2,1-2H3;1-2H3
InChIKeyMVLZZAOLBMPDPH-UHFFFAOYSA-N
XLogP5.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-3-morpholin-4-yl-N-phenylpropane-1-sulfonamide;methyl 3-fluoro-4-[[N-(3-morpholin-4-ylpropylsulfonyl)anilino]methyl]benzoate
CID 158227088
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide
CID 157227251
CID 145239090
CID 145239090
methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate
CID 126541234
tert-butyl 4-[[4-[ethylsulfonyl-[(2-fluoro-4-methoxycarbonylphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 126507035
methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate
CID 126541339
formaldehyde;methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate;methyl 4-[(N-ethylsulfonyl-3-piperidin-4-ylanilino)methyl]-3-fluorobenzoate;hydrochloride
CID 158171019
methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide
CID 162161776
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate
CID 159581821
methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate
CID 67485379
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 159244347

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate?
The IUPAC name of ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate (CID 145238433) is ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate.
What is the SMILES notation for ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate?
The canonical SMILES for ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate is CC.CCCCCCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1ccccc1.
What is the InChIKey of ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate?
The InChIKey is MVLZZAOLBMPDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO4S.C2H6/c1-3-4-5-9-14-28(25,26)23(19-10-7-6-8-11-19)16-18-13-12-17(15-20(18)22)21(24)27-2;1-2/h6-8,10-13,15H,3-5,9,14,16H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate?
ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate has a molecular weight of 437.58 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate is sourced from PubChem (CID 145238433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).