tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate

C38H43N3O4S — CID 15181505

IUPACtert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(N(CCc3ccccc3)S(C)(=O)=O)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H43N3O4S/c1-6-7-17-36-39-34-23-22-31(41(46(5,43)44)25-24-28-13-9-8-10-14-28)26-35(34)40(36)27-29-18-20-30(21-19-29)32-15-11-12-16-33(32)37(42)45-38(2,3)4/h8-16,18-23,26H,6-7,17,24-25,27H2,1-5H3
InChIKeyFQJTXPPCWPMATA-UHFFFAOYSA-N
MW637.85 g/mol
LogP8.06
Rot. Bonds12

About tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 15181505) has the molecular formula C38H43N3O4S and a molecular weight of 637.85 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID15181505
Molecular FormulaC38H43N3O4S
Molecular Weight637.85 g/mol
Exact Mass637.30
IUPAC Nametert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(N(CCc3ccccc3)S(C)(=O)=O)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H43N3O4S/c1-6-7-17-36-39-34-23-22-31(41(46(5,43)44)25-24-28-13-9-8-10-14-28)26-35(34)40(36)27-29-18-20-30(21-19-29)32-15-11-12-16-33(32)37(42)45-38(2,3)4/h8-16,18-23,26H,6-7,17,24-25,27H2,1-5H3
InChIKeyFQJTXPPCWPMATA-UHFFFAOYSA-N
XLogP8.06
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.85
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661922
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249
tert-butyl 2-[4-[[2-butyl-6-[ethoxycarbonyl(methyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749695
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572512
tert-butyl 2-[4-[[2-butyl-6-[cyclohexylcarbamoyl(ethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749694
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572326
tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661949
6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid
CID 67572277
tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15181503

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate (CID 15181505) is tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc2ccc(N(CCc3ccccc3)S(C)(=O)=O)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is FQJTXPPCWPMATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O4S/c1-6-7-17-36-39-34-23-22-31(41(46(5,43)44)25-24-28-13-9-8-10-14-28)26-35(34)40(36)27-29-18-20-30(21-19-29)32-15-11-12-16-33(32)37(42)45-38(2,3)4/h8-16,18-23,26H,6-7,17,24-25,27H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 637.85 g/mol, XLogP of 8.06, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 15181505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).