(3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

C15H15Cl2N3O5S — CID 56528465

IUPAC(3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C(OCc1nc(Cl)ccc1Cl)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1
InChIInChI=1S/C15H15Cl2N3O5S/c16-11-1-2-14(17)19-13(11)9-25-15(21)12-7-10(8-18-12)26(22,23)20-3-5-24-6-4-20/h1-2,7-8,18H,3-6,9H2
InChIKeyXZROCSFMQDUNRU-UHFFFAOYSA-N
MW420.27 g/mol
LogP2.09
Rot. Bonds5

About (3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

(3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 56528465) has the molecular formula C15H15Cl2N3O5S and a molecular weight of 420.27 g/mol. Its IUPAC name is (3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID56528465
Molecular FormulaC15H15Cl2N3O5S
Molecular Weight420.27 g/mol
Exact Mass419.01
IUPAC Name(3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C(OCc1nc(Cl)ccc1Cl)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1
InChIInChI=1S/C15H15Cl2N3O5S/c16-11-1-2-14(17)19-13(11)9-25-15(21)12-7-10(8-18-12)26(22,23)20-3-5-24-6-4-20/h1-2,7-8,18H,3-6,9H2
InChIKeyXZROCSFMQDUNRU-UHFFFAOYSA-N
XLogP2.09
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 46535434
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 32557686
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 32557563
(3-morpholin-4-ylsulfonylphenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385964
(2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 51230938
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 55427544
N-(4-ethylphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18106133
4-morpholin-4-ylsulfonyl-N-propyl-1H-pyrrole-2-carboxamide
CID 18104892
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 18279258
N-[1-(4-chlorophenyl)-2-methylpropyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 46513564
(4-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16578079
(4-aminoquinazolin-2-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 55454232

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 56528465) is (3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is O=C(OCc1nc(Cl)ccc1Cl)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1.
What is the InChIKey of (3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is XZROCSFMQDUNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O5S/c16-11-1-2-14(17)19-13(11)9-25-15(21)12-7-10(8-18-12)26(22,23)20-3-5-24-6-4-20/h1-2,7-8,18H,3-6,9H2.
What are the key properties of (3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
(3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 420.27 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 56528465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).