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

C46H59ClF2N4O9S2 — CID 158171019

IUPACformaldehyde;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
SMILESC=O.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1cccc(C2CCN(C)CC2)c1.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1cccc(C2CCNCC2)c1.Cl
InChIInChI=1S/C23H29FN2O4S.C22H27FN2O4S.CH2O.ClH/c1-4-31(28,29)26(16-20-9-8-19(15-22(20)24)23(27)30-3)21-7-5-6-18(14-21)17-10-12-25(2)13-11-17;1-3-30(27,28)25(15-19-8-7-18(14-21(19)23)22(26)29-2)20-6-4-5-17(13-20)16-9-11-24-12-10-16;1-2;/h5-9,14-15,17H,4,10-13,16H2,1-3H3;4-8,13-14,16,24H,3,9-12,15H2,1-2H3;1H2;1H
InChIKeyFMJJZGXSEDPFET-UHFFFAOYSA-N
MW949.58 g/mol
LogP7.45
Rot. Bonds14

About 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

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 (PubChem CID 158171019) has the molecular formula C46H59ClF2N4O9S2 and a molecular weight of 949.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameformaldehyde;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
PubChem CID158171019
Molecular FormulaC46H59ClF2N4O9S2
Molecular Weight949.58 g/mol
Exact Mass948.34
IUPAC Nameformaldehyde;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
SMILESC=O.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1cccc(C2CCN(C)CC2)c1.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1cccc(C2CCNCC2)c1.Cl
InChIInChI=1S/C23H29FN2O4S.C22H27FN2O4S.CH2O.ClH/c1-4-31(28,29)26(16-20-9-8-19(15-22(20)24)23(27)30-3)21-7-5-6-18(14-21)17-10-12-25(2)13-11-17;1-3-30(27,28)25(15-19-8-7-18(14-21(19)23)22(26)29-2)20-6-4-5-17(13-20)16-9-11-24-12-10-16;1-2;/h5-9,14-15,17H,4,10-13,16H2,1-3H3;4-8,13-14,16,24H,3,9-12,15H2,1-2H3;1H2;1H
InChIKeyFMJJZGXSEDPFET-UHFFFAOYSA-N
XLogP7.45
TPSA159.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.58
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate
CID 126541234
methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138
methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate
CID 126541339
ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate
CID 145238433
methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate
CID 117381410
methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 134584560
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
tert-butyl 4-[[4-[ethylsulfonyl-[(2-fluoro-4-methoxycarbonylphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 126507035
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
CID 145239090
CID 145239090
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
methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride
CID 154989678

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=O.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1cccc(C2CCN(C)CC2)c1.CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1F)c1cccc(C2CCNCC2)c1.Cl.
What is the InChIKey of 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?
The InChIKey is FMJJZGXSEDPFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4S.C22H27FN2O4S.CH2O.ClH/c1-4-31(28,29)26(16-20-9-8-19(15-22(20)24)23(27)30-3)21-7-5-6-18(14-21)17-10-12-25(2)13-11-17;1-3-30(27,28)25(15-19-8-7-18(14-21(19)23)22(26)29-2)20-6-4-5-17(13-20)16-9-11-24-12-10-16;1-2;/h5-9,14-15,17H,4,10-13,16H2,1-3H3;4-8,13-14,16,24H,3,9-12,15H2,1-2H3;1H2;1H.
What are the key properties of 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?
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 has a molecular weight of 949.58 g/mol, XLogP of 7.45, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158171019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).