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

C29H31N3O5S — CID 67099261

IUPAC[1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid
SMILESCCc1nc2cc(C(C)=O)ccc2n1-c1ccc(CC(C)(C)N(C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H31N3O5S/c1-6-27-30-25-17-22(20(3)33)11-16-26(25)31(27)23-12-9-21(10-13-23)18-29(4,5)32(28(34)35)38(36,37)24-14-7-19(2)8-15-24/h7-17H,6,18H2,1-5H3,(H,34,35)
InChIKeyRHFCMBCXJZXTTQ-UHFFFAOYSA-N
MW533.65 g/mol
LogP5.79
Rot. Bonds8

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

[1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid (PubChem CID 67099261) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is [1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid.

Molecular Properties

Compound Name[1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid
PubChem CID67099261
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC Name[1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid
SMILESCCc1nc2cc(C(C)=O)ccc2n1-c1ccc(CC(C)(C)N(C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H31N3O5S/c1-6-27-30-25-17-22(20(3)33)11-16-26(25)31(27)23-12-9-21(10-13-23)18-29(4,5)32(28(34)35)38(36,37)24-14-7-19(2)8-15-24/h7-17H,6,18H2,1-5H3,(H,34,35)
InChIKeyRHFCMBCXJZXTTQ-UHFFFAOYSA-N
XLogP5.79
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid?
The IUPAC name of [1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid (CID 67099261) is [1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid.
What is the SMILES notation for [1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid?
The canonical SMILES for [1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid is CCc1nc2cc(C(C)=O)ccc2n1-c1ccc(CC(C)(C)N(C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid?
The InChIKey is RHFCMBCXJZXTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-6-27-30-25-17-22(20(3)33)11-16-26(25)31(27)23-12-9-21(10-13-23)18-29(4,5)32(28(34)35)38(36,37)24-14-7-19(2)8-15-24/h7-17H,6,18H2,1-5H3,(H,34,35).
What are the key properties of [1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid?
[1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid has a molecular weight of 533.65 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid is sourced from PubChem (CID 67099261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).