methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate

C23H28N4O4S — CID 37475473

IUPACmethyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate
SMILESCCn1c(CNc2ccc(C(=O)OC)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H28N4O4S/c1-3-27-21-12-11-19(32(29,30)26-13-5-4-6-14-26)15-20(21)25-22(27)16-24-18-9-7-17(8-10-18)23(28)31-2/h7-12,15,24H,3-6,13-14,16H2,1-2H3
InChIKeyYVYTVSXUWKVXBU-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.63
Rot. Bonds7

About methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate

methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate (PubChem CID 37475473) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate
PubChem CID37475473
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Namemethyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate
SMILESCCn1c(CNc2ccc(C(=O)OC)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H28N4O4S/c1-3-27-21-12-11-19(32(29,30)26-13-5-4-6-14-26)15-20(21)25-22(27)16-24-18-9-7-17(8-10-18)23(28)31-2/h7-12,15,24H,3-6,13-14,16H2,1-2H3
InChIKeyYVYTVSXUWKVXBU-UHFFFAOYSA-N
XLogP3.63
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate with MolForge

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Related Compounds

N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 31418020
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
CID 40685208
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate
CID 16540772
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
1-ethyl-2-methyl-N'-(3-piperidin-1-ylsulfonylbenzoyl)benzimidazole-5-carbohydrazide
CID 2465145
4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
CID 56524886
methyl 1,2-diethylbenzimidazole-5-carboxylate
CID 167201887
methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate
CID 40606737
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519296
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 55389787
1-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]piperidine-2-carboxamide
CID 42914016
2-O-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504834

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate?
The IUPAC name of methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate (CID 37475473) is methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate is CCn1c(CNc2ccc(C(=O)OC)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate?
The InChIKey is YVYTVSXUWKVXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-3-27-21-12-11-19(32(29,30)26-13-5-4-6-14-26)15-20(21)25-22(27)16-24-18-9-7-17(8-10-18)23(28)31-2/h7-12,15,24H,3-6,13-14,16H2,1-2H3.
What are the key properties of methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate?
methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate has a molecular weight of 456.57 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate is sourced from PubChem (CID 37475473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).