3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide

C29H36FN3O4S — CID 11203538

IUPAC3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
SMILESCCC(N)(COCc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1
InChIInChI=1S/C29H36FN3O4S/c1-5-29(31,18-22-9-7-6-8-10-22)20-37-19-23-15-25(17-27(16-23)33(3)38(4,35)36)28(34)32-21(2)24-11-13-26(30)14-12-24/h6-17,21H,5,18-20,31H2,1-4H3,(H,32,34)/t21-,29?/m1/s1
InChIKeySWTIOLBIXUAGFK-QYWNIODHSA-N
MW541.69 g/mol
LogP4.58
Rot. Bonds12

About 3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide

3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 11203538) has the molecular formula C29H36FN3O4S and a molecular weight of 541.69 g/mol. Its IUPAC name is 3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound Name3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
PubChem CID11203538
Molecular FormulaC29H36FN3O4S
Molecular Weight541.69 g/mol
Exact Mass541.24
IUPAC Name3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
SMILESCCC(N)(COCc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1
InChIInChI=1S/C29H36FN3O4S/c1-5-29(31,18-22-9-7-6-8-10-22)20-37-19-23-15-25(17-27(16-23)33(3)38(4,35)36)28(34)32-21(2)24-11-13-26(30)14-12-24/h6-17,21H,5,18-20,31H2,1-4H3,(H,32,34)/t21-,29?/m1/s1
InChIKeySWTIOLBIXUAGFK-QYWNIODHSA-N
XLogP4.58
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11490373
3-[(2-amino-2-benzylpentoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 58856341
[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]methyl 2-amino-2-benzyl-3-hydroxypropanoate
CID 46881696
3-[[(2R)-2-amino-3-phenylpropoxy]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 46881613
3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11398387
3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 163831641
(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
CID 11466674
1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 44557198
3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 68709366
3-[3-[(2R)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11613697
[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
CID 23647397
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine
CID 159865099

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of 3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide (CID 11203538) is 3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for 3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for 3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide is CCC(N)(COCc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1.
What is the InChIKey of 3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is SWTIOLBIXUAGFK-QYWNIODHSA-N. The full InChI is InChI=1S/C29H36FN3O4S/c1-5-29(31,18-22-9-7-6-8-10-22)20-37-19-23-15-25(17-27(16-23)33(3)38(4,35)36)28(34)32-21(2)24-11-13-26(30)14-12-24/h6-17,21H,5,18-20,31H2,1-4H3,(H,32,34)/t21-,29?/m1/s1.
What are the key properties of 3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 541.69 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 11203538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).