2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide

C23H24F2N4OS — CID 142085699

IUPAC2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide
SMILESNC(N)c1cccc(CNC(=O)Cc2c(F)ccc(NSCc3ccccc3)c2F)c1
InChIInChI=1S/C23H24F2N4OS/c24-19-9-10-20(29-31-14-15-5-2-1-3-6-15)22(25)18(19)12-21(30)28-13-16-7-4-8-17(11-16)23(26)27/h1-11,23,29H,12-14,26-27H2,(H,28,30)
InChIKeyNYZSNIYOOAZYRS-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.00
Rot. Bonds9

About 2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide

2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide (PubChem CID 142085699) has the molecular formula C23H24F2N4OS and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide
PubChem CID142085699
Molecular FormulaC23H24F2N4OS
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide
SMILESNC(N)c1cccc(CNC(=O)Cc2c(F)ccc(NSCc3ccccc3)c2F)c1
InChIInChI=1S/C23H24F2N4OS/c24-19-9-10-20(29-31-14-15-5-2-1-3-6-15)22(25)18(19)12-21(30)28-13-16-7-4-8-17(11-16)23(26)27/h1-11,23,29H,12-14,26-27H2,(H,28,30)
InChIKeyNYZSNIYOOAZYRS-UHFFFAOYSA-N
XLogP4.00
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide
CID 11059085
N-[(3,4-difluorophenyl)methyl]-2-phenylacetamide
CID 110781029
2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 11005226
4-amino-N-[(3-fluorophenyl)methyl]-4-phenylbutanamide
CID 63324328
N-[(3-pyrazol-1-ylphenyl)methyl]-2-(2,3,6-trifluorophenyl)acetamide
CID 29183806
N-benzyl-2-(4-chloro-2-fluorophenyl)acetamide
CID 56920126
2-amino-N-[[3-(difluoromethyl)phenyl]methyl]acetamide
CID 175634041
2-(2-chloro-6-fluorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 63310904
2-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]acetamide
CID 47161047
3-amino-N-[[3-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 103823770
2-(2,6-difluorophenyl)-N-[[4-(hydroxymethyl)phenyl]methyl]acetamide
CID 107231725
2-(2-fluorophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 38240797

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide (CID 142085699) is 2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide is NC(N)c1cccc(CNC(=O)Cc2c(F)ccc(NSCc3ccccc3)c2F)c1.
What is the InChIKey of 2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide?
The InChIKey is NYZSNIYOOAZYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4OS/c24-19-9-10-20(29-31-14-15-5-2-1-3-6-15)22(25)18(19)12-21(30)28-13-16-7-4-8-17(11-16)23(26)27/h1-11,23,29H,12-14,26-27H2,(H,28,30).
What are the key properties of 2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide?
2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide has a molecular weight of 442.54 g/mol, XLogP of 4.00, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 142085699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).