[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate

C16H16BrN3O6S — CID 42976735

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)CNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C16H16BrN3O6S/c1-20-7-3-6-13(20)16(23)19-14(21)10-26-15(22)9-18-27(24,25)12-5-2-4-11(17)8-12/h2-8,18H,9-10H2,1H3,(H,19,21,23)
InChIKeyGIZDJBXMUPKRNQ-UHFFFAOYSA-N
MW458.29 g/mol
LogP0.57
Rot. Bonds7

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate (PubChem CID 42976735) has the molecular formula C16H16BrN3O6S and a molecular weight of 458.29 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate
PubChem CID42976735
Molecular FormulaC16H16BrN3O6S
Molecular Weight458.29 g/mol
Exact Mass456.99
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)CNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C16H16BrN3O6S/c1-20-7-3-6-13(20)16(23)19-14(21)10-26-15(22)9-18-27(24,25)12-5-2-4-11(17)8-12/h2-8,18H,9-10H2,1H3,(H,19,21,23)
InChIKeyGIZDJBXMUPKRNQ-UHFFFAOYSA-N
XLogP0.57
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 7903177
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-benzamidoacetate
CID 7889613
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 7854604
2-[(3-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)acetamide
CID 26543777
pyridin-2-ylmethyl 2-[(3-bromophenyl)sulfonylamino]acetate
CID 55527991
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854029
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961583
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2642944
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2647311
(1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate
CID 18204690
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate
CID 2642847
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2642873

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate (CID 42976735) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate is Cn1cccc1C(=O)NC(=O)COC(=O)CNS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate?
The InChIKey is GIZDJBXMUPKRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O6S/c1-20-7-3-6-13(20)16(23)19-14(21)10-26-15(22)9-18-27(24,25)12-5-2-4-11(17)8-12/h2-8,18H,9-10H2,1H3,(H,19,21,23).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate has a molecular weight of 458.29 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-bromophenyl)sulfonylamino]acetate is sourced from PubChem (CID 42976735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).