N-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide

C11H19N3O4S2 — CID 106016768

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c[nH]1
InChIInChI=1S/C11H19N3O4S2/c1-12-6-10-4-11(7-13-10)20(17,18)14-5-9-2-3-19(15,16)8-9/h4,7,9,12-14H,2-3,5-6,8H2,1H3
InChIKeyJQBLMGGSIKLRBS-UHFFFAOYSA-N
MW321.42 g/mol
LogP-0.55
Rot. Bonds6

About N-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide

N-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide (PubChem CID 106016768) has the molecular formula C11H19N3O4S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
PubChem CID106016768
Molecular FormulaC11H19N3O4S2
Molecular Weight321.42 g/mol
Exact Mass321.08
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c[nH]1
InChIInChI=1S/C11H19N3O4S2/c1-12-6-10-4-11(7-13-10)20(17,18)14-5-9-2-3-19(15,16)8-9/h4,7,9,12-14H,2-3,5-6,8H2,1H3
InChIKeyJQBLMGGSIKLRBS-UHFFFAOYSA-N
XLogP-0.55
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 62133818
4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 61057312
5-(methylaminomethyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-3-sulfonamide
CID 106082645
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 94008867
5-(ethylaminomethyl)-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-sulfonamide
CID 106052912
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95144968
3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
CID 47023234
5-[(cyclopropylamino)methyl]-N-[(3-methylcyclopentyl)methyl]-1H-pyrrole-3-sulfonamide
CID 106089998
3-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-N-[2-(methylamino)ethyl]benzamide
CID 74243722
N-[(3-methylcyclopentyl)methyl]-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
CID 106089929
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(ethylamino)pyrimidine-5-sulfonamide
CID 62145464
5-[(cyclopropylamino)methyl]-N-(oxan-4-ylmethyl)-1H-pyrrole-3-sulfonamide
CID 106063054

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide (CID 106016768) is N-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide is CNCc1cc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c[nH]1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide?
The InChIKey is JQBLMGGSIKLRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S2/c1-12-6-10-4-11(7-13-10)20(17,18)14-5-9-2-3-19(15,16)8-9/h4,7,9,12-14H,2-3,5-6,8H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide has a molecular weight of 321.42 g/mol, XLogP of -0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 106016768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).