[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

C18H21N3O6S — CID 8545677

IUPAC[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc[nH]1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H21N3O6S/c1-13(27-18(23)16-6-3-7-19-16)17(22)20-14-4-2-5-15(12-14)28(24,25)21-8-10-26-11-9-21/h2-7,12-13,19H,8-11H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeyYNBXDERKZIFUMS-CYBMUJFWSA-N
MW407.45 g/mol
LogP1.22
Rot. Bonds6

About [(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (PubChem CID 8545677) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is [(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
PubChem CID8545677
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc[nH]1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H21N3O6S/c1-13(27-18(23)16-6-3-7-19-16)17(22)20-14-4-2-5-15(12-14)28(24,25)21-8-10-26-11-9-21/h2-7,12-13,19H,8-11H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeyYNBXDERKZIFUMS-CYBMUJFWSA-N
XLogP1.22
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8548272
1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
CID 42985084
[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 26005872
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 45353523
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521687
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 55427544
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42974485
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 42969863
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545630
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 42969797
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 4846874

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (CID 8545677) is [(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is C[C@@H](OC(=O)c1ccc[nH]1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is YNBXDERKZIFUMS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-13(27-18(23)16-6-3-7-19-16)17(22)20-14-4-2-5-15(12-14)28(24,25)21-8-10-26-11-9-21/h2-7,12-13,19H,8-11H2,1H3,(H,20,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8545677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).