1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate

C11H17N3O4S — CID 30065015

IUPAC1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-12-3-5-14(6-4-12)19(17,18)9-7-10(11(15)16)13(2)8-9/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyBYYQFCJLGLCQKV-UHFFFAOYSA-N
MW287.34 g/mol
LogP-3.09
Rot. Bonds3

About 1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate

1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate (PubChem CID 30065015) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate
PubChem CID30065015
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-12-3-5-14(6-4-12)19(17,18)9-7-10(11(15)16)13(2)8-9/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyBYYQFCJLGLCQKV-UHFFFAOYSA-N
XLogP-3.09
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-3.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 20969680
4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 16780059
4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 60951652
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 18102862
N-tert-butyl-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 22519046
N,1-dimethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxamide
CID 43362225
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxamide
CID 81103089
1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 63623741
4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid
CID 99603317
1-methyl-4-pyrrolidin-1-ylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrole-2-carboxamide
CID 55737275
N,1-dimethyl-N-(4-methylphenyl)-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 6625756
3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid
CID 119170435

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate?
The IUPAC name of 1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate (CID 30065015) is 1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate.
What is the SMILES notation for 1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate?
The canonical SMILES for 1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate is Cn1cc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)[O-].
What is the InChIKey of 1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate?
The InChIKey is BYYQFCJLGLCQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-12-3-5-14(6-4-12)19(17,18)9-7-10(11(15)16)13(2)8-9/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate?
1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate has a molecular weight of 287.34 g/mol, XLogP of -3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 30065015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).