N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

C28H31FN2O4S — CID 28580327

IUPACN-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CCCN(c3ccc(F)cc3)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C28H31FN2O4S/c1-28(2,3)22-12-10-20(11-13-22)27(33)21-7-5-8-24(19-21)30-26(32)9-6-18-31(36(4,34)35)25-16-14-23(29)15-17-25/h5,7-8,10-17,19H,6,9,18H2,1-4H3,(H,30,32)
InChIKeyHAIJUIBXGJGDIE-UHFFFAOYSA-N
MW510.63 g/mol
LogP5.54
Rot. Bonds9

About N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 28580327) has the molecular formula C28H31FN2O4S and a molecular weight of 510.63 g/mol. Its IUPAC name is N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID28580327
Molecular FormulaC28H31FN2O4S
Molecular Weight510.63 g/mol
Exact Mass510.20
IUPAC NameN-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CCCN(c3ccc(F)cc3)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C28H31FN2O4S/c1-28(2,3)22-12-10-20(11-13-22)27(33)21-7-5-8-24(19-21)30-26(32)9-6-18-31(36(4,34)35)25-16-14-23(29)15-17-25/h5,7-8,10-17,19H,6,9,18H2,1-4H3,(H,30,32)
InChIKeyHAIJUIBXGJGDIE-UHFFFAOYSA-N
XLogP5.54
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 92672616
(2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 92683156
N-[3-(4-tert-butylbenzoyl)phenyl]-4-fluorobenzamide
CID 19062960
4-(4-chloro-N-methylsulfonylanilino)-N-(3-fluorophenyl)butanamide
CID 53285560
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 99949486
methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53286925
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 30307573
3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
CID 53280869
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902281
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 92679349
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide
CID 99952852
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 28633023

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (CID 28580327) is N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CCCN(c3ccc(F)cc3)S(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is HAIJUIBXGJGDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O4S/c1-28(2,3)22-12-10-20(11-13-22)27(33)21-7-5-8-24(19-21)30-26(32)9-6-18-31(36(4,34)35)25-16-14-23(29)15-17-25/h5,7-8,10-17,19H,6,9,18H2,1-4H3,(H,30,32).
What are the key properties of N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 510.63 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 28580327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).