5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide

C13H21N3O3S — CID 60708680

IUPAC5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide
SMILESCn1cc(S(N)(=O)=O)cc1C(=O)N1CCCCCCC1
InChIInChI=1S/C13H21N3O3S/c1-15-10-11(20(14,18)19)9-12(15)13(17)16-7-5-3-2-4-6-8-16/h9-10H,2-8H2,1H3,(H2,14,18,19)
InChIKeyVSSMJXYGKRGSBC-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.08
Rot. Bonds2

About 5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide

5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide (PubChem CID 60708680) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide
PubChem CID60708680
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide
SMILESCn1cc(S(N)(=O)=O)cc1C(=O)N1CCCCCCC1
InChIInChI=1S/C13H21N3O3S/c1-15-10-11(20(14,18)19)9-12(15)13(17)16-7-5-3-2-4-6-8-16/h9-10H,2-8H2,1H3,(H2,14,18,19)
InChIKeyVSSMJXYGKRGSBC-UHFFFAOYSA-N
XLogP1.08
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-(morpholine-4-carbonyl)pyrrole-3-sulfonamide
CID 33400694
5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride
CID 65367224
1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide
CID 62898014
N,1-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]pyrrole-3-sulfonamide
CID 55815802
1-methyl-5-(3-propan-2-ylpyrrolidine-1-carbonyl)pyrrole-3-sulfonamide
CID 115687304
3-methyl-1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146260
2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116681351
[4-(methylaminomethyl)piperidin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone;hydrochloride
CID 119543393
ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate
CID 22518965
N-[1-(hydroxymethyl)cyclohexyl]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 62519693
(2S,4R)-4-hydroxy-1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 63856930
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 55822066

Frequently Asked Questions

What is the IUPAC name of 5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide?
The IUPAC name of 5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide (CID 60708680) is 5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide?
The canonical SMILES for 5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide is Cn1cc(S(N)(=O)=O)cc1C(=O)N1CCCCCCC1.
What is the InChIKey of 5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide?
The InChIKey is VSSMJXYGKRGSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-15-10-11(20(14,18)19)9-12(15)13(17)16-7-5-3-2-4-6-8-16/h9-10H,2-8H2,1H3,(H2,14,18,19).
What are the key properties of 5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide?
5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide has a molecular weight of 299.40 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 60708680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).