N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide

C28H30F3N3O6S — CID 43900138

IUPACN-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H30F3N3O6S/c1-4-5-15-32-27(36)22-11-6-7-12-23(22)33-26(35)18-34(20-10-8-9-19(16-20)28(29,30)31)41(37,38)21-13-14-24(39-2)25(17-21)40-3/h6-14,16-17H,4-5,15,18H2,1-3H3,(H,32,36)(H,33,35)
InChIKeyUGJRWSFISZAXBZ-UHFFFAOYSA-N
MW593.62 g/mol
LogP5.09
Rot. Bonds12

About N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide

N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide (PubChem CID 43900138) has the molecular formula C28H30F3N3O6S and a molecular weight of 593.62 g/mol. Its IUPAC name is N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide
PubChem CID43900138
Molecular FormulaC28H30F3N3O6S
Molecular Weight593.62 g/mol
Exact Mass593.18
IUPAC NameN-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H30F3N3O6S/c1-4-5-15-32-27(36)22-11-6-7-12-23(22)33-26(35)18-34(20-10-8-9-19(16-20)28(29,30)31)41(37,38)21-13-14-24(39-2)25(17-21)40-3/h6-14,16-17H,4-5,15,18H2,1-3H3,(H,32,36)(H,33,35)
InChIKeyUGJRWSFISZAXBZ-UHFFFAOYSA-N
XLogP5.09
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.62
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 43900735
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43899593
N-cyclohexyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 43899793
2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 43900777
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 43899804
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide
CID 30257511
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylbenzamide
CID 126274705
N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2301813
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126149658
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]amino]-N-butylbenzamide
CID 21371714
N-(3-acetylphenyl)-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43899989
N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43901074

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide?
The IUPAC name of N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide (CID 43900138) is N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide.
What is the SMILES notation for N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide?
The canonical SMILES for N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide is CCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide?
The InChIKey is UGJRWSFISZAXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O6S/c1-4-5-15-32-27(36)22-11-6-7-12-23(22)33-26(35)18-34(20-10-8-9-19(16-20)28(29,30)31)41(37,38)21-13-14-24(39-2)25(17-21)40-3/h6-14,16-17H,4-5,15,18H2,1-3H3,(H,32,36)(H,33,35).
What are the key properties of N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide?
N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide has a molecular weight of 593.62 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide is sourced from PubChem (CID 43900138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).