4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride

C13H21ClN4O3S — CID 120719214

IUPAC4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)N2C3CCNCC2CC3)cc1C(N)=O
InChIInChI=1S/C13H20N4O3S.ClH/c1-16-8-11(6-12(16)13(14)18)21(19,20)17-9-2-3-10(17)7-15-5-4-9;/h6,8-10,15H,2-5,7H2,1H3,(H2,14,18);1H
InChIKeyNLAJTBDULWGUFH-UHFFFAOYSA-N
MW348.86 g/mol
LogP0.06
Rot. Bonds3

About 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride

4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride (PubChem CID 120719214) has the molecular formula C13H21ClN4O3S and a molecular weight of 348.86 g/mol. Its IUPAC name is 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride
PubChem CID120719214
Molecular FormulaC13H21ClN4O3S
Molecular Weight348.86 g/mol
Exact Mass348.10
IUPAC Name4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)N2C3CCNCC2CC3)cc1C(N)=O
InChIInChI=1S/C13H20N4O3S.ClH/c1-16-8-11(6-12(16)13(14)18)21(19,20)17-9-2-3-10(17)7-15-5-4-9;/h6,8-10,15H,2-5,7H2,1H3,(H2,14,18);1H
InChIKeyNLAJTBDULWGUFH-UHFFFAOYSA-N
XLogP0.06
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 120764946
1-methyl-4-[propyl(pyrrolidin-3-yl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride
CID 126766175
3-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781844
9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719779
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride
CID 120719611
1-methyl-4-[(3S)-3-methylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 104976475
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719225
9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719577
4-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119974812
4-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119984843

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride?
The IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride (CID 120719214) is 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride is Cl.Cn1cc(S(=O)(=O)N2C3CCNCC2CC3)cc1C(N)=O.
What is the InChIKey of 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride?
The InChIKey is NLAJTBDULWGUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S.ClH/c1-16-8-11(6-12(16)13(14)18)21(19,20)17-9-2-3-10(17)7-15-5-4-9;/h6,8-10,15H,2-5,7H2,1H3,(H2,14,18);1H.
What are the key properties of 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride?
4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 348.86 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 120719214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).