1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride

C13H21ClF3N5O3S — CID 120778807

IUPAC1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C13H20F3N5O3S.ClH/c1-20-8-9(6-10(20)12(17)22)25(23,24)19-7-11(13(14,15)16)21-4-2-18-3-5-21;/h6,8,11,18-19H,2-5,7H2,1H3,(H2,17,22);1H
InChIKeyPDFBNVVZQHATAK-UHFFFAOYSA-N
MW419.86 g/mol
LogP-0.34
Rot. Bonds6

About 1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride

1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride (PubChem CID 120778807) has the molecular formula C13H21ClF3N5O3S and a molecular weight of 419.86 g/mol. Its IUPAC name is 1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride
PubChem CID120778807
Molecular FormulaC13H21ClF3N5O3S
Molecular Weight419.86 g/mol
Exact Mass419.10
IUPAC Name1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C13H20F3N5O3S.ClH/c1-20-8-9(6-10(20)12(17)22)25(23,24)19-7-11(13(14,15)16)21-4-2-18-3-5-21;/h6,8,11,18-19H,2-5,7H2,1H3,(H2,17,22);1H
InChIKeyPDFBNVVZQHATAK-UHFFFAOYSA-N
XLogP-0.34
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778525
3,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778396
2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778859
4-[[(2R)-2-hydroxypropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 83030008
4-(2-hydroxypropylsulfamoyl)-1-methylpyrrole-2-carboxamide
CID 43502336
methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate
CID 120778508
4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778661
4-[(2-amino-2-cyclopropylethyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 115301253
4-fluoro-2,6-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778834
3-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-2-methylpropanoic acid
CID 62674475
4-[(2-amino-2-methylpropyl)sulfamoyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119988182
2,5-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778544

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of 1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride (CID 120778807) is 1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for 1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride is Cl.Cn1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)cc1C(N)=O.
What is the InChIKey of 1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride?
The InChIKey is PDFBNVVZQHATAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O3S.ClH/c1-20-8-9(6-10(20)12(17)22)25(23,24)19-7-11(13(14,15)16)21-4-2-18-3-5-21;/h6,8,11,18-19H,2-5,7H2,1H3,(H2,17,22);1H.
What are the key properties of 1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride?
1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride has a molecular weight of 419.86 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 120778807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).