N-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride

C25H30Cl2N4O3S — CID 140944078

IUPACN-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(S(=O)(=O)N(CC2CCNCC2)c2ccc3cnccc3c2)cc1)C1CC1
InChIInChI=1S/C25H28N4O3S.2ClH/c30-25(19-1-2-19)28-22-4-7-24(8-5-22)33(31,32)29(17-18-9-12-26-13-10-18)23-6-3-21-16-27-14-11-20(21)15-23;;/h3-8,11,14-16,18-19,26H,1-2,9-10,12-13,17H2,(H,28,30);2*1H
InChIKeyYBICLQVKEYPNCU-UHFFFAOYSA-N
MW537.51 g/mol
LogP4.62
Rot. Bonds7

About N-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride

N-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride (PubChem CID 140944078) has the molecular formula C25H30Cl2N4O3S and a molecular weight of 537.51 g/mol. Its IUPAC name is N-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride
PubChem CID140944078
Molecular FormulaC25H30Cl2N4O3S
Molecular Weight537.51 g/mol
Exact Mass536.14
IUPAC NameN-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(S(=O)(=O)N(CC2CCNCC2)c2ccc3cnccc3c2)cc1)C1CC1
InChIInChI=1S/C25H28N4O3S.2ClH/c30-25(19-1-2-19)28-22-4-7-24(8-5-22)33(31,32)29(17-18-9-12-26-13-10-18)23-6-3-21-16-27-14-11-20(21)15-23;;/h3-8,11,14-16,18-19,26H,1-2,9-10,12-13,17H2,(H,28,30);2*1H
InChIKeyYBICLQVKEYPNCU-UHFFFAOYSA-N
XLogP4.62
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide
CID 29371674
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135228017
(1R)-N-(4-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 142446822
(1R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
CID 146477976
(1R)-2-[4-[(5-fluoro-2-pyridinyl)sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide
CID 165437009
N-benzyl-1-quinolin-8-ylsulfonylpiperidine-4-carboxamide
CID 5309863
N-(3,4-dimethylphenyl)-1-(pyridin-3-ylsulfonyl)piperidine-3-carboxamide
CID 12098909
N-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-oxoethyl)isoquinoline-5-sulfonamide
CID 16748139
N-(2-(4-(2-fluorophenyl)piperazin-1-yl)-2-oxoethyl)isoquinoline-5-sulfonamide
CID 16748264
Isoquinolinesulfon-5-yl-[2-oxo-2-(4-p-tolylpiperazin-1-yl)ethyl]amide
CID 16748521
Isoquinolinesulfon-5-yl-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amide
CID 16748740
N-[2-(4-naphthalen-1-ylpiperazin-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide
CID 16749372

Frequently Asked Questions

What is the IUPAC name of N-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride?
The IUPAC name of N-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride (CID 140944078) is N-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride.
What is the SMILES notation for N-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride?
The canonical SMILES for N-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride is Cl.Cl.O=C(Nc1ccc(S(=O)(=O)N(CC2CCNCC2)c2ccc3cnccc3c2)cc1)C1CC1.
What is the InChIKey of N-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride?
The InChIKey is YBICLQVKEYPNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S.2ClH/c30-25(19-1-2-19)28-22-4-7-24(8-5-22)33(31,32)29(17-18-9-12-26-13-10-18)23-6-3-21-16-27-14-11-20(21)15-23;;/h3-8,11,14-16,18-19,26H,1-2,9-10,12-13,17H2,(H,28,30);2*1H.
What are the key properties of N-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride?
N-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride has a molecular weight of 537.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride is sourced from PubChem (CID 140944078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).