4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid

C13H19N3O4S — CID 60951652

IUPAC4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2CCN(C3CC3)CC2)cc1C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-14-9-11(8-12(14)13(17)18)21(19,20)16-6-4-15(5-7-16)10-2-3-10/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyIMAHZYRZAZHVDQ-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.19
Rot. Bonds4

About 4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid

4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 60951652) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
PubChem CID60951652
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2CCN(C3CC3)CC2)cc1C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-14-9-11(8-12(14)13(17)18)21(19,20)16-6-4-15(5-7-16)10-2-3-10/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyIMAHZYRZAZHVDQ-UHFFFAOYSA-N
XLogP0.19
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-{[4-(2-hydroxyethyl)piperazino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
CID 2809932
5-(1-azepanylsulfonyl)-1-methyl-1H-pyrrole-2-carboxylic acid
CID 2810323
Ethyl 1-methyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrrole-2-carboxylate
CID 6623801
methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 6625945
Methyl 4-(cyclohexylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 22515634
Ethyl 1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylate
CID 22515810
1-methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid
CID 8899665
ethyl 4-({[5-(ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]sulfonyl}amino)piperidine-1-carboxylate
CID 3243586
ethyl 4-{[5-(ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]sulfonyl}piperazine-1-carboxylate
CID 3245578
Ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate
CID 22515695
methyl 1-methyl-5-[(4-methylpiperazino)sulfonyl]-1H-pyrrole-2-carboxylate
CID 2809930
methyl 1-methyl-5-{[(pyridin-2-ylmethyl)amino]sulfonyl}-1H-pyrrole-2-carboxylate
CID 2810191

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid (CID 60951652) is 4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid is Cn1cc(S(=O)(=O)N2CCN(C3CC3)CC2)cc1C(=O)O.
What is the InChIKey of 4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is IMAHZYRZAZHVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-14-9-11(8-12(14)13(17)18)21(19,20)16-6-4-15(5-7-16)10-2-3-10/h8-10H,2-7H2,1H3,(H,17,18).
What are the key properties of 4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 60951652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).