N-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide

C24H32N8O3S — CID 11226024

IUPACN-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide
SMILESCn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H32N8O3S/c1-24(2,3)28-22(33)15-32(36(34,35)23-16-29(4)18-27-23)11-10-31(14-21-13-26-17-30(21)5)20-8-6-19(12-25)7-9-20/h6-9,13,16-18H,10-11,14-15H2,1-5H3,(H,28,33)
InChIKeyKFIBNFOTZUEVCM-UHFFFAOYSA-N
MW512.64 g/mol
LogP1.64
Rot. Bonds10

About N-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide

N-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide (PubChem CID 11226024) has the molecular formula C24H32N8O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is N-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide
PubChem CID11226024
Molecular FormulaC24H32N8O3S
Molecular Weight512.64 g/mol
Exact Mass512.23
IUPAC NameN-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide
SMILESCn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H32N8O3S/c1-24(2,3)28-22(33)15-32(36(34,35)23-16-29(4)18-27-23)11-10-31(14-21-13-26-17-30(21)5)20-8-6-19(12-25)7-9-20/h6-9,13,16-18H,10-11,14-15H2,1-5H3,(H,28,33)
InChIKeyKFIBNFOTZUEVCM-UHFFFAOYSA-N
XLogP1.64
TPSA129.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide (CID 11226024) is N-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide is Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide?
The InChIKey is KFIBNFOTZUEVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O3S/c1-24(2,3)28-22(33)15-32(36(34,35)23-16-29(4)18-27-23)11-10-31(14-21-13-26-17-30(21)5)20-8-6-19(12-25)7-9-20/h6-9,13,16-18H,10-11,14-15H2,1-5H3,(H,28,33).
What are the key properties of N-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide?
N-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide has a molecular weight of 512.64 g/mol, XLogP of 1.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-(1-methylimidazol-4-yl)sulfonylamino]acetamide is sourced from PubChem (CID 11226024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).