propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate

C19H24N4O7S — CID 55471990

IUPACpropan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCNS(=O)(=O)c1cc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])n(C)c1
InChIInChI=1S/C19H24N4O7S/c1-12(2)30-18(24)10-15(14-7-5-6-8-16(14)23(26)27)21-19(25)17-9-13(11-22(17)4)31(28,29)20-3/h5-9,11-12,15,20H,10H2,1-4H3,(H,21,25)
InChIKeyRPBRHUYQPVSFLI-UHFFFAOYSA-N
MW452.49 g/mol
LogP1.65
Rot. Bonds9

About propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate (PubChem CID 55471990) has the molecular formula C19H24N4O7S and a molecular weight of 452.49 g/mol. Its IUPAC name is propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate
PubChem CID55471990
Molecular FormulaC19H24N4O7S
Molecular Weight452.49 g/mol
Exact Mass452.14
IUPAC Namepropan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCNS(=O)(=O)c1cc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])n(C)c1
InChIInChI=1S/C19H24N4O7S/c1-12(2)30-18(24)10-15(14-7-5-6-8-16(14)23(26)27)21-19(25)17-9-13(11-22(17)4)31(28,29)20-3/h5-9,11-12,15,20H,10H2,1-4H3,(H,21,25)
InChIKeyRPBRHUYQPVSFLI-UHFFFAOYSA-N
XLogP1.65
TPSA149.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55821463
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate
CID 55434667
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638
propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[(2-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55434709
propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440213
propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55434691
propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate
CID 42920453

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate (CID 55471990) is propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate is CNS(=O)(=O)c1cc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])n(C)c1.
What is the InChIKey of propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is RPBRHUYQPVSFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O7S/c1-12(2)30-18(24)10-15(14-7-5-6-8-16(14)23(26)27)21-19(25)17-9-13(11-22(17)4)31(28,29)20-3/h5-9,11-12,15,20H,10H2,1-4H3,(H,21,25).
What are the key properties of propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 452.49 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55471990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).