N,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide

C12H20N4O4S — CID 32925642

IUPACN,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide
SMILESCNS(=O)(=O)c1cc(C(=O)NNC(=O)CC(C)C)n(C)c1
InChIInChI=1S/C12H20N4O4S/c1-8(2)5-11(17)14-15-12(18)10-6-9(7-16(10)4)21(19,20)13-3/h6-8,13H,5H2,1-4H3,(H,14,17)(H,15,18)
InChIKeyPUVNKSNDTDAQNM-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.26
Rot. Bonds5

About N,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide

N,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide (PubChem CID 32925642) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is N,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide
PubChem CID32925642
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC NameN,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide
SMILESCNS(=O)(=O)c1cc(C(=O)NNC(=O)CC(C)C)n(C)c1
InChIInChI=1S/C12H20N4O4S/c1-8(2)5-11(17)14-15-12(18)10-6-9(7-16(10)4)21(19,20)13-3/h6-8,13H,5H2,1-4H3,(H,14,17)(H,15,18)
InChIKeyPUVNKSNDTDAQNM-UHFFFAOYSA-N
XLogP-0.26
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104965020
(2S)-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 30063127
N-[(2R)-1-hydroxybutan-2-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 93041462
2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 107832704
N-(2-hydroxyethyl)-1-methyl-4-(methylsulfamoyl)-N-propan-2-ylpyrrole-2-carboxamide
CID 43573443
4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]-N,1-dimethylpyrrole-2-carboxamide
CID 115754747
N-cyclopentyl-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 34366355
1-methyl-4-(methylsulfamoyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]pyrrole-2-carboxamide
CID 94025999
3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid
CID 81066158
1-methyl-4-(methylsulfamoyl)-N-[(1S)-1-thiophen-2-ylethyl]pyrrole-2-carboxamide
CID 94490887
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 55742136
1-methyl-4-(methylsulfamoyl)-N-[(2S)-2-pyrrolidin-1-ylbutyl]pyrrole-2-carboxamide
CID 92861908

Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide?
The IUPAC name of N,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide (CID 32925642) is N,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide.
What is the SMILES notation for N,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide?
The canonical SMILES for N,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide is CNS(=O)(=O)c1cc(C(=O)NNC(=O)CC(C)C)n(C)c1.
What is the InChIKey of N,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide?
The InChIKey is PUVNKSNDTDAQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-8(2)5-11(17)14-15-12(18)10-6-9(7-16(10)4)21(19,20)13-3/h6-8,13H,5H2,1-4H3,(H,14,17)(H,15,18).
What are the key properties of N,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide?
N,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide has a molecular weight of 316.38 g/mol, XLogP of -0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide is sourced from PubChem (CID 32925642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).