[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

C18H19Cl2N3O6S — CID 55427544

IUPAC[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H19Cl2N3O6S/c1-11(17(24)22-14-4-2-3-13(19)16(14)20)29-18(25)15-9-12(10-21-15)30(26,27)23-5-7-28-8-6-23/h2-4,9-11,21H,5-8H2,1H3,(H,22,24)
InChIKeyFAWNCFMRVUKUKN-UHFFFAOYSA-N
MW476.34 g/mol
LogP2.53
Rot. Bonds6

About [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 55427544) has the molecular formula C18H19Cl2N3O6S and a molecular weight of 476.34 g/mol. Its IUPAC name is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID55427544
Molecular FormulaC18H19Cl2N3O6S
Molecular Weight476.34 g/mol
Exact Mass475.04
IUPAC Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H19Cl2N3O6S/c1-11(17(24)22-14-4-2-3-13(19)16(14)20)29-18(25)15-9-12(10-21-15)30(26,27)23-5-7-28-8-6-23/h2-4,9-11,21H,5-8H2,1H3,(H,22,24)
InChIKeyFAWNCFMRVUKUKN-UHFFFAOYSA-N
XLogP2.53
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545677
[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8548272
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464654
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464649
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464655
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 18092471
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 46659743
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 55313585
N-(3-chloro-4-propan-2-yloxyphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 46423561
N-(2,3-dichlorophenyl)-2-morpholin-4-ylpropanamide
CID 51167813
1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
CID 42985084
N-[1-(4-chlorophenyl)-2-methylpropyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 46513564

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 55427544) is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is CC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is FAWNCFMRVUKUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O6S/c1-11(17(24)22-14-4-2-3-13(19)16(14)20)29-18(25)15-9-12(10-21-15)30(26,27)23-5-7-28-8-6-23/h2-4,9-11,21H,5-8H2,1H3,(H,22,24).
What are the key properties of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 476.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55427544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).