4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide

C33H34FN3O6S — CID 43900632

IUPAC4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c2ccccc2F)cc1OC
InChIInChI=1S/C33H34FN3O6S/c1-33(2,3)23-15-13-22(14-16-23)32(39)36-25-10-8-9-24(19-25)35-31(38)21-37(28-12-7-6-11-27(28)34)44(40,41)26-17-18-29(42-4)30(20-26)43-5/h6-20H,21H2,1-5H3,(H,35,38)(H,36,39)
InChIKeyRBUDNFVWUICNGS-UHFFFAOYSA-N
MW619.72 g/mol
LogP6.23
Rot. Bonds10

About 4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide

4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide (PubChem CID 43900632) has the molecular formula C33H34FN3O6S and a molecular weight of 619.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide
PubChem CID43900632
Molecular FormulaC33H34FN3O6S
Molecular Weight619.72 g/mol
Exact Mass619.22
IUPAC Name4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c2ccccc2F)cc1OC
InChIInChI=1S/C33H34FN3O6S/c1-33(2,3)23-15-13-22(14-16-23)32(39)36-25-10-8-9-24(19-25)35-31(38)21-37(28-12-7-6-11-27(28)34)44(40,41)26-17-18-29(42-4)30(20-26)43-5/h6-20H,21H2,1-5H3,(H,35,38)(H,36,39)
InChIKeyRBUDNFVWUICNGS-UHFFFAOYSA-N
XLogP6.23
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-fluorophenyl)acetamide
CID 30266174
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-nitrophenyl)acetamide
CID 30267551
N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 43902057
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-ethoxyphenyl)acetamide
CID 30272598
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-naphthalen-1-ylacetamide
CID 30259391
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 43899643
4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
CID 43902609
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 30256831
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 30266194
N-benzhydryl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43900869
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 30265573
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
CID 43902069

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide (CID 43900632) is 4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c2ccccc2F)cc1OC.
What is the InChIKey of 4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide?
The InChIKey is RBUDNFVWUICNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O6S/c1-33(2,3)23-15-13-22(14-16-23)32(39)36-25-10-8-9-24(19-25)35-31(38)21-37(28-12-7-6-11-27(28)34)44(40,41)26-17-18-29(42-4)30(20-26)43-5/h6-20H,21H2,1-5H3,(H,35,38)(H,36,39).
What are the key properties of 4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide?
4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide has a molecular weight of 619.72 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 43900632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).