2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid

C27H27N3O5S — CID 67098967

IUPAC2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
SMILESCCc1nc2cc(C(C)=O)ccc2n1-c1ccc(CCN(C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27N3O5S/c1-4-26-28-24-17-21(19(3)31)9-14-25(24)30(26)22-10-7-20(8-11-22)15-16-29(27(32)33)36(34,35)23-12-5-18(2)6-13-23/h5-14,17H,4,15-16H2,1-3H3,(H,32,33)
InChIKeyOWEJKGAJZOXPAG-UHFFFAOYSA-N
MW505.60 g/mol
LogP5.01
Rot. Bonds8

About 2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid

2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid (PubChem CID 67098967) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid.

Molecular Properties

Compound Name2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
PubChem CID67098967
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
SMILESCCc1nc2cc(C(C)=O)ccc2n1-c1ccc(CCN(C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27N3O5S/c1-4-26-28-24-17-21(19(3)31)9-14-25(24)30(26)22-10-7-20(8-11-22)15-16-29(27(32)33)36(34,35)23-12-5-18(2)6-13-23/h5-14,17H,4,15-16H2,1-3H3,(H,32,33)
InChIKeyOWEJKGAJZOXPAG-UHFFFAOYSA-N
XLogP5.01
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid?
The IUPAC name of 2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid (CID 67098967) is 2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid.
What is the SMILES notation for 2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid?
The canonical SMILES for 2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid is CCc1nc2cc(C(C)=O)ccc2n1-c1ccc(CCN(C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid?
The InChIKey is OWEJKGAJZOXPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-4-26-28-24-17-21(19(3)31)9-14-25(24)30(26)22-10-7-20(8-11-22)15-16-29(27(32)33)36(34,35)23-12-5-18(2)6-13-23/h5-14,17H,4,15-16H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid?
2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid has a molecular weight of 505.60 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid is sourced from PubChem (CID 67098967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).