tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate

C22H24ClN3O4S — CID 68618788

IUPACtert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate
SMILESCn1cnc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2cccc(C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C22H24ClN3O4S/c1-22(2,3)30-21(27)17-6-5-7-19(12-17)26(13-16-8-10-18(23)11-9-16)31(28,29)20-14-25(4)15-24-20/h5-12,14-15H,13H2,1-4H3
InChIKeyRFMAOUIHJGHTLB-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate

tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate (PubChem CID 68618788) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate
PubChem CID68618788
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Nametert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate
SMILESCn1cnc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2cccc(C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C22H24ClN3O4S/c1-22(2,3)30-21(27)17-6-5-7-19(12-17)26(13-16-8-10-18(23)11-9-16)31(28,29)20-14-25(4)15-24-20/h5-12,14-15H,13H2,1-4H3
InChIKeyRFMAOUIHJGHTLB-UHFFFAOYSA-N
XLogP4.42
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoate
CID 91554723
3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide
CID 66648351
N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide
CID 87354222
3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-methylbenzamide
CID 66648490
3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide
CID 46182411
5-[benzenesulfonyl(benzyl)amino]-2-fluoro-N-propan-2-ylbenzamide;5-[benzyl-(4-fluorophenyl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 87089724
tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate
CID 68620097
4-[(3,4-dimethyl-N-(1-methylimidazol-4-yl)sulfonylanilino)methyl]-N-(2-methoxy-5-methylphenyl)benzamide
CID 56832797
tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate
CID 68577697
ethyl 2-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate
CID 56806404
tert-butyl 3-[amino(methyl)amino]benzoate
CID 151677747
N-[(4-chlorophenyl)methyl]-N-(3-methylphenyl)methanesulfonamide
CID 967645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate?
The IUPAC name of tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate (CID 68618788) is tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate.
What is the SMILES notation for tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate?
The canonical SMILES for tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate is Cn1cnc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2cccc(C(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate?
The InChIKey is RFMAOUIHJGHTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-22(2,3)30-21(27)17-6-5-7-19(12-17)26(13-16-8-10-18(23)11-9-16)31(28,29)20-14-25(4)15-24-20/h5-12,14-15H,13H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate?
tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate has a molecular weight of 461.97 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate is sourced from PubChem (CID 68618788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).