3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride

C19H32Cl2N4O3S — CID 119888604

IUPAC3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCN1CCN(S(=O)(=O)c2ccccc2CNC(=O)C2CCCC(N)C2)CC1.Cl.Cl
InChIInChI=1S/C19H30N4O3S.2ClH/c1-22-9-11-23(12-10-22)27(25,26)18-8-3-2-5-16(18)14-21-19(24)15-6-4-7-17(20)13-15;;/h2-3,5,8,15,17H,4,6-7,9-14,20H2,1H3,(H,21,24);2*1H
InChIKeyDBZRPNLEAVUAPF-UHFFFAOYSA-N
MW467.46 g/mol
LogP1.60
Rot. Bonds5

About 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride

3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride (PubChem CID 119888604) has the molecular formula C19H32Cl2N4O3S and a molecular weight of 467.46 g/mol. Its IUPAC name is 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
PubChem CID119888604
Molecular FormulaC19H32Cl2N4O3S
Molecular Weight467.46 g/mol
Exact Mass466.16
IUPAC Name3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCN1CCN(S(=O)(=O)c2ccccc2CNC(=O)C2CCCC(N)C2)CC1.Cl.Cl
InChIInChI=1S/C19H30N4O3S.2ClH/c1-22-9-11-23(12-10-22)27(25,26)18-8-3-2-5-16(18)14-21-19(24)15-6-4-7-17(20)13-15;;/h2-3,5,8,15,17H,4,6-7,9-14,20H2,1H3,(H,21,24);2*1H
InChIKeyDBZRPNLEAVUAPF-UHFFFAOYSA-N
XLogP1.60
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[(2-ethylphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119798267
(2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120800723
3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 120504037
2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride
CID 119947260
3-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119836069
3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 119888625
3-amino-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119705497
3-amino-N-benzylcyclohexane-1-carboxamide;hydrochloride
CID 119669914
N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide
CID 119700344
N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]morpholine-2-carboxamide
CID 119888627
3-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119836070
3-amino-N-[(2-chlorophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119673508

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride (CID 119888604) is 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride is CN1CCN(S(=O)(=O)c2ccccc2CNC(=O)C2CCCC(N)C2)CC1.Cl.Cl.
What is the InChIKey of 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is DBZRPNLEAVUAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S.2ClH/c1-22-9-11-23(12-10-22)27(25,26)18-8-3-2-5-16(18)14-21-19(24)15-6-4-7-17(20)13-15;;/h2-3,5,8,15,17H,4,6-7,9-14,20H2,1H3,(H,21,24);2*1H.
What are the key properties of 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 467.46 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 119888604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).