[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate

C21H21ClN4O5S — CID 4034423

IUPAC[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESO=C(COC(=O)Cn1cnc2ccccc21)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C21H21ClN4O5S/c22-16-8-7-15(32(29,30)26-9-3-4-10-26)11-18(16)24-20(27)13-31-21(28)12-25-14-23-17-5-1-2-6-19(17)25/h1-2,5-8,11,14H,3-4,9-10,12-13H2,(H,24,27)
InChIKeyPSZDLNBZRNXOTA-UHFFFAOYSA-N
MW476.94 g/mol
LogP2.66
Rot. Bonds7

About [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate

[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (PubChem CID 4034423) has the molecular formula C21H21ClN4O5S and a molecular weight of 476.94 g/mol. Its IUPAC name is [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
PubChem CID4034423
Molecular FormulaC21H21ClN4O5S
Molecular Weight476.94 g/mol
Exact Mass476.09
IUPAC Name[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESO=C(COC(=O)Cn1cnc2ccccc21)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C21H21ClN4O5S/c22-16-8-7-15(32(29,30)26-9-3-4-10-26)11-18(16)24-20(27)13-31-21(28)12-25-14-23-17-5-1-2-6-19(17)25/h1-2,5-8,11,14H,3-4,9-10,12-13H2,(H,24,27)
InChIKeyPSZDLNBZRNXOTA-UHFFFAOYSA-N
XLogP2.66
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide
CID 17415444
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 3919507
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2408717
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 4622091
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate
CID 55374926
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 4856477
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(2-fluorophenoxy)acetamide
CID 7433996
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411
[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 3273063
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 4620320
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 3599814

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The IUPAC name of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (CID 4034423) is [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate.
What is the SMILES notation for [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The canonical SMILES for [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate is O=C(COC(=O)Cn1cnc2ccccc21)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The InChIKey is PSZDLNBZRNXOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5S/c22-16-8-7-15(32(29,30)26-9-3-4-10-26)11-18(16)24-20(27)13-31-21(28)12-25-14-23-17-5-1-2-6-19(17)25/h1-2,5-8,11,14H,3-4,9-10,12-13H2,(H,24,27).
What are the key properties of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate has a molecular weight of 476.94 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate is sourced from PubChem (CID 4034423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).