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

C44H55F2N5O9S2 — CID 158227088

IUPACN-[[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
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CCOCC2)c(F)c1.NCC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CCOCC2)c(F)c1
InChIInChI=1S/C22H28FN3O4S.C22H27FN2O5S/c23-21-15-18(22(27)16-24)7-8-19(21)17-26(20-5-2-1-3-6-20)31(28,29)14-4-9-25-10-12-30-13-11-25;1-29-22(26)18-8-9-19(21(23)16-18)17-25(20-6-3-2-4-7-20)31(27,28)15-5-10-24-11-13-30-14-12-24/h1-3,5-8,15H,4,9-14,16-17,24H2;2-4,6-9,16H,5,10-15,17H2,1H3
InChIKeyGDXQWYBJWKONHV-UHFFFAOYSA-N
MW900.08 g/mol
LogP4.70
Rot. Bonds19

About 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

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 (PubChem CID 158227088) has the molecular formula C44H55F2N5O9S2 and a molecular weight of 900.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID158227088
Molecular FormulaC44H55F2N5O9S2
Molecular Weight900.08 g/mol
Exact Mass899.34
IUPAC NameN-[[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
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CCOCC2)c(F)c1.NCC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CCOCC2)c(F)c1
InChIInChI=1S/C22H28FN3O4S.C22H27FN2O5S/c23-21-15-18(22(27)16-24)7-8-19(21)17-26(20-5-2-1-3-6-20)31(28,29)14-4-9-25-10-12-30-13-11-25;1-29-22(26)18-8-9-19(21(23)16-18)17-25(20-6-3-2-4-7-20)31(27,28)15-5-10-24-11-13-30-14-12-24/h1-3,5-8,15H,4,9-14,16-17,24H2;2-4,6-9,16H,5,10-15,17H2,1H3
InChIKeyGDXQWYBJWKONHV-UHFFFAOYSA-N
XLogP4.70
TPSA169.09 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.08
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 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

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
ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate
CID 145238433
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide
CID 157227251
methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate
CID 126541158
N-[[4-(2-aminoacetyl)phenyl]methyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide;methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate
CID 162027373
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-2-piperidin-1-ylethanesulfonamide;methyl 4-[[N-(2-piperidin-1-ylethylsulfonyl)anilino]methyl]benzoate
CID 162151350
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate
CID 162265897
3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
CID 160635120
methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate
CID 126541234
CID 145239090
CID 145239090
tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
CID 160636729
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]piperidine-1-carboxamide;methyl 3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 159840471

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CCOCC2)c(F)c1.NCC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CCOCC2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is GDXQWYBJWKONHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4S.C22H27FN2O5S/c23-21-15-18(22(27)16-24)7-8-19(21)17-26(20-5-2-1-3-6-20)31(28,29)14-4-9-25-10-12-30-13-11-25;1-29-22(26)18-8-9-19(21(23)16-18)17-25(20-6-3-2-4-7-20)31(27,28)15-5-10-24-11-13-30-14-12-24/h1-3,5-8,15H,4,9-14,16-17,24H2;2-4,6-9,16H,5,10-15,17H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 900.08 g/mol, XLogP of 4.70, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158227088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).