[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

C16H17ClN4O5S — CID 18279258

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)Nc1cccnc1Cl
InChIInChI=1S/C16H17ClN4O5S/c17-15-12(4-3-5-18-15)20-14(22)10-26-16(23)13-8-11(9-19-13)27(24,25)21-6-1-2-7-21/h3-5,8-9,19H,1-2,6-7,10H2,(H,20,22)
InChIKeyVYJNKIRJKDYTIX-UHFFFAOYSA-N
MW412.86 g/mol
LogP1.64
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 18279258) has the molecular formula C16H17ClN4O5S and a molecular weight of 412.86 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID18279258
Molecular FormulaC16H17ClN4O5S
Molecular Weight412.86 g/mol
Exact Mass412.06
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)Nc1cccnc1Cl
InChIInChI=1S/C16H17ClN4O5S/c17-15-12(4-3-5-18-15)20-14(22)10-26-16(23)13-8-11(9-19-13)27(24,25)21-6-1-2-7-21/h3-5,8-9,19H,1-2,6-7,10H2,(H,20,22)
InChIKeyVYJNKIRJKDYTIX-UHFFFAOYSA-N
XLogP1.64
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510932
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513656
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 32557686
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 4637199
4-pyrrolidin-1-ylsulfonyl-N-quinolin-8-yl-1H-pyrrole-2-carboxamide
CID 9451230
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 32557563
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 4620320
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3259805
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3919435
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 46663539
[2-(2-chloroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515590

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 18279258) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is VYJNKIRJKDYTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O5S/c17-15-12(4-3-5-18-15)20-14(22)10-26-16(23)13-8-11(9-19-13)27(24,25)21-6-1-2-7-21/h3-5,8-9,19H,1-2,6-7,10H2,(H,20,22).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 412.86 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18279258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).