4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide

C22H36N4O3S — CID 20630310

IUPAC4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C22H36N4O3S/c1-22(2,3)30(28,29)24-19-7-5-17(6-8-19)21(27)23-18-9-11-20(12-10-18)26-15-13-25(4)14-16-26/h9-12,17,19,24H,5-8,13-16H2,1-4H3,(H,23,27)
InChIKeyYKMJYDIZBFSQFM-UHFFFAOYSA-N
MW436.62 g/mol
LogP2.65
Rot. Bonds5

About 4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide

4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 20630310) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID20630310
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C22H36N4O3S/c1-22(2,3)30(28,29)24-19-7-5-17(6-8-19)21(27)23-18-9-11-20(12-10-18)26-15-13-25(4)14-16-26/h9-12,17,19,24H,5-8,13-16H2,1-4H3,(H,23,27)
InChIKeyYKMJYDIZBFSQFM-UHFFFAOYSA-N
XLogP2.65
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 20630293
4-(tert-butylsulfonylamino)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide
CID 20629923
4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide
CID 70792939
N-(4-acetylphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
CID 20630370
4-(tert-butylsulfonylamino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 20630688
4-(tert-butylsulfonylamino)-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexane-1-carboxamide
CID 20630750
4-(tert-butylsulfonylamino)-N-(3,4-difluorophenyl)cyclohexane-1-carboxamide
CID 20629671
acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate
CID 70287063
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 50945875
N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide
CID 110862464
4-(methylamino)-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
CID 71040468
1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide
CID 108805731

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide (CID 20630310) is 4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide is CN1CCN(c2ccc(NC(=O)C3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2)CC1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is YKMJYDIZBFSQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-22(2,3)30(28,29)24-19-7-5-17(6-8-19)21(27)23-18-9-11-20(12-10-18)26-15-13-25(4)14-16-26/h9-12,17,19,24H,5-8,13-16H2,1-4H3,(H,23,27).
What are the key properties of 4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide?
4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 436.62 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20630310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).