N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide

C29H34FN3O5S — CID 132739788

IUPACN-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C29H34FN3O5S/c1-21(28(35)31-29(2,3)4)32(19-22-11-13-23(30)14-12-22)27(34)20-33(39(5,36)37)24-15-17-26(18-16-24)38-25-9-7-6-8-10-25/h6-18,21H,19-20H2,1-5H3,(H,31,35)
InChIKeyMHPKDIVVELERRM-UHFFFAOYSA-N
MW555.67 g/mol
LogP4.72
Rot. Bonds10

About N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide

N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide (PubChem CID 132739788) has the molecular formula C29H34FN3O5S and a molecular weight of 555.67 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
PubChem CID132739788
Molecular FormulaC29H34FN3O5S
Molecular Weight555.67 g/mol
Exact Mass555.22
IUPAC NameN-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C29H34FN3O5S/c1-21(28(35)31-29(2,3)4)32(19-22-11-13-23(30)14-12-22)27(34)20-33(39(5,36)37)24-15-17-26(18-16-24)38-25-9-7-6-8-10-25/h6-18,21H,19-20H2,1-5H3,(H,31,35)
InChIKeyMHPKDIVVELERRM-UHFFFAOYSA-N
XLogP4.72
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132753345
2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132681958
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125058933
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 125073798
2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132987057
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
CID 132750075
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132723303
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132732556
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132736963
N-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132945049
(2R)-N-tert-butyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125084795
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125052825

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide (CID 132739788) is N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
The InChIKey is MHPKDIVVELERRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O5S/c1-21(28(35)31-29(2,3)4)32(19-22-11-13-23(30)14-12-22)27(34)20-33(39(5,36)37)24-15-17-26(18-16-24)38-25-9-7-6-8-10-25/h6-18,21H,19-20H2,1-5H3,(H,31,35).
What are the key properties of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide has a molecular weight of 555.67 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132739788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).