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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Related Compounds

N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-1-methyl-N-[(2-methylphenyl)methyl]-1H-imidazole-4-sulfonamide
CID 11191318
N-Benzyl-N-(2-{(4-Cyanophenyl)[(1-Methyl-1h-Imidazol-5-Yl)methyl]amino}ethyl)-1-Methyl-1h-Imidazole-4-Sulfonamide
CID 11294760
N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-1-methyl-N-(2-methylprop-2-en-1-yl)-1H-imidazole-4-sulfonamide
CID 11363291
N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-2-ylsulfonylamino]acetamide
CID 11409845
N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-4-ylsulfonylamino]acetamide
CID 11214581
N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-N-(cyclohexylmethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 11248965
N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-3-ylsulfonylamino]acetamide
CID 11283830
N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-1-methyl-N-[(4-phenylphenyl)methyl]-1H-imidazole-4-sulfonamide
CID 11330505
tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate
CID 16086150
N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-N-(pyridin-2-ylmethyl)-1H-imidazole-4-sulfonamide
CID 16086180
N-(4-cyanobenzyl)-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 16086182
N-tert-Butyl-2-[[6-cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-(1-methyl-1H-imidazole-4-sulfonyl)amino]acetamide
CID 11307004

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).