(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C24H30N4O5S — CID 16500465

IUPAC(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCn1c(COC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C24H30N4O5S/c1-5-28-20-10-9-18(34(31,32)27-11-7-6-8-12-27)13-19(20)26-21(28)14-33-24(30)23-15(2)22(17(4)29)16(3)25-23/h9-10,13,25H,5-8,11-12,14H2,1-4H3
InChIKeyRCIRZFORNQUDBE-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.74
Rot. Bonds7

About (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 16500465) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID16500465
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Name(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCn1c(COC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C24H30N4O5S/c1-5-28-20-10-9-18(34(31,32)27-11-7-6-8-12-27)13-19(20)26-21(28)14-33-24(30)23-15(2)22(17(4)29)16(3)25-23/h9-10,13,25H,5-8,11-12,14H2,1-4H3
InChIKeyRCIRZFORNQUDBE-UHFFFAOYSA-N
XLogP3.74
TPSA114.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 16500465) is (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCn1c(COC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is RCIRZFORNQUDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-5-28-20-10-9-18(34(31,32)27-11-7-6-8-12-27)13-19(20)26-21(28)14-33-24(30)23-15(2)22(17(4)29)16(3)25-23/h9-10,13,25H,5-8,11-12,14H2,1-4H3.
What are the key properties of (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 16500465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).