4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide

C24H27N3O5S2 — CID 22170442

IUPAC4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3N(S(C)(=O)=O)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H27N3O5S2/c1-24(2,3)19-12-14-20(15-13-19)26-23(28)18-10-8-17(9-11-18)22-21(7-6-16-25-22)27(33(4,29)30)34(5,31)32/h6-16H,1-5H3,(H,26,28)
InChIKeyKPZSELDZESJLNX-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.02
Rot. Bonds6

About 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide

4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide (PubChem CID 22170442) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide.

Molecular Properties

Compound Name4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide
PubChem CID22170442
Molecular FormulaC24H27N3O5S2
Molecular Weight501.63 g/mol
Exact Mass501.14
IUPAC Name4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3N(S(C)(=O)=O)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H27N3O5S2/c1-24(2,3)19-12-14-20(15-13-19)26-23(28)18-10-8-17(9-11-18)22-21(7-6-16-25-22)27(33(4,29)30)34(5,31)32/h6-16H,1-5H3,(H,26,28)
InChIKeyKPZSELDZESJLNX-UHFFFAOYSA-N
XLogP4.02
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide?
The IUPAC name of 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide (CID 22170442) is 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide.
What is the SMILES notation for 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide?
The canonical SMILES for 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide is CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3N(S(C)(=O)=O)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide?
The InChIKey is KPZSELDZESJLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-24(2,3)19-12-14-20(15-13-19)26-23(28)18-10-8-17(9-11-18)22-21(7-6-16-25-22)27(33(4,29)30)34(5,31)32/h6-16H,1-5H3,(H,26,28).
What are the key properties of 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide?
4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide has a molecular weight of 501.63 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-(4-tert-butylphenyl)benzamide is sourced from PubChem (CID 22170442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).