4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide

C17H21N3O6S2 — CID 95345896

IUPAC4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1ccc(N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1
InChIInChI=1S/C17H21N3O6S2/c1-19-10-15(9-16(19)17(18)21)28(24,25)20(13-7-8-27(22,23)11-13)12-3-5-14(26-2)6-4-12/h3-6,9-10,13H,7-8,11H2,1-2H3,(H2,18,21)/t13-/m1/s1
InChIKeyMOLRHNZZJGXWQS-CYBMUJFWSA-N
MW427.50 g/mol
LogP0.51
Rot. Bonds6

About 4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide

4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide (PubChem CID 95345896) has the molecular formula C17H21N3O6S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
PubChem CID95345896
Molecular FormulaC17H21N3O6S2
Molecular Weight427.50 g/mol
Exact Mass427.09
IUPAC Name4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1ccc(N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1
InChIInChI=1S/C17H21N3O6S2/c1-19-10-15(9-16(19)17(18)21)28(24,25)20(13-7-8-27(22,23)11-13)12-3-5-14(26-2)6-4-12/h3-6,9-10,13H,7-8,11H2,1-2H3,(H2,18,21)/t13-/m1/s1
InChIKeyMOLRHNZZJGXWQS-CYBMUJFWSA-N
XLogP0.51
TPSA128.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 21206459
2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 129360384
N-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 21206461
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 1251787
N-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)cyclohexanecarboxamide
CID 102565825
2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 46398649
N-(1,1-dioxothiolan-3-yl)-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 3152086
3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide
CID 26207316
N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 42925003
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8925327
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide (CID 95345896) is 4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide is COc1ccc(N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1.
What is the InChIKey of 4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is MOLRHNZZJGXWQS-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O6S2/c1-19-10-15(9-16(19)17(18)21)28(24,25)20(13-7-8-27(22,23)11-13)12-3-5-14(26-2)6-4-12/h3-6,9-10,13H,7-8,11H2,1-2H3,(H2,18,21)/t13-/m1/s1.
What are the key properties of 4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfamoyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 95345896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).