ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate

C23H27N5O5S — CID 53064394

IUPACethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1
InChIInChI=1S/C23H27N5O5S/c1-2-33-23(30)17-7-6-8-18(15-17)24-22(29)11-14-28-21-10-9-19(16-20(21)25-26-28)34(31,32)27-12-4-3-5-13-27/h6-10,15-16H,2-5,11-14H2,1H3,(H,24,29)
InChIKeyJLFGWLNDEIPVNH-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.81
Rot. Bonds8

About ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate

ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate (PubChem CID 53064394) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate
PubChem CID53064394
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Nameethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1
InChIInChI=1S/C23H27N5O5S/c1-2-33-23(30)17-7-6-8-18(15-17)24-22(29)11-14-28-21-10-9-19(16-20(21)25-26-28)34(31,32)27-12-4-3-5-13-27/h6-10,15-16H,2-5,11-14H2,1H3,(H,24,29)
InChIKeyJLFGWLNDEIPVNH-UHFFFAOYSA-N
XLogP2.81
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064370
ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate
CID 53064019
N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064383
N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064316
N-(4-acetylphenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064379
N-(4-ethylphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077608
3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 53064335
N-(2-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064382
N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 46320678
N-naphthalen-2-yl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53084977
N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077654
N-ethyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077659

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate (CID 53064394) is ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1.
What is the InChIKey of ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate?
The InChIKey is JLFGWLNDEIPVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-2-33-23(30)17-7-6-8-18(15-17)24-22(29)11-14-28-21-10-9-19(16-20(21)25-26-28)34(31,32)27-12-4-3-5-13-27/h6-10,15-16H,2-5,11-14H2,1H3,(H,24,29).
What are the key properties of ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate?
ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate has a molecular weight of 485.57 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 53064394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).