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

C27H44N4O3S — CID 20630293

IUPAC4-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(N3CCN(C4CCCCC4)CC3)cc2)CC1
InChIInChI=1S/C27H44N4O3S/c1-27(2,3)35(33,34)29-23-11-9-21(10-12-23)26(32)28-22-13-15-25(16-14-22)31-19-17-30(18-20-31)24-7-5-4-6-8-24/h13-16,21,23-24,29H,4-12,17-20H2,1-3H3,(H,28,32)
InChIKeyHFQRHOIITLFDMV-UHFFFAOYSA-N
MW504.74 g/mol
LogP4.36
Rot. Bonds6

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

4-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 20630293) has the molecular formula C27H44N4O3S and a molecular weight of 504.74 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID20630293
Molecular FormulaC27H44N4O3S
Molecular Weight504.74 g/mol
Exact Mass504.31
IUPAC Name4-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(N3CCN(C4CCCCC4)CC3)cc2)CC1
InChIInChI=1S/C27H44N4O3S/c1-27(2,3)35(33,34)29-23-11-9-21(10-12-23)26(32)28-22-13-15-25(16-14-22)31-19-17-30(18-20-31)24-7-5-4-6-8-24/h13-16,21,23-24,29H,4-12,17-20H2,1-3H3,(H,28,32)
InChIKeyHFQRHOIITLFDMV-UHFFFAOYSA-N
XLogP4.36
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.74
LogP ≤ 54.36
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-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 20630310
4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide
CID 70792939
4-(tert-butylsulfonylamino)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide
CID 20629923
N-(4-acetylphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
CID 20630370
5-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]pentanamide
CID 20630295
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
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-methylpropanamide
CID 112502772
1-N-cyclopentyl-4-N-(4-piperidin-1-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 109145891
4-(tert-butylsulfonylamino)-N-(3,4-difluorophenyl)cyclohexane-1-carboxamide
CID 20629671
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
CID 112502775
N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]cyclobutanecarboxamide
CID 1055992

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide (CID 20630293) is 4-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide is CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(N3CCN(C4CCCCC4)CC3)cc2)CC1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is HFQRHOIITLFDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O3S/c1-27(2,3)35(33,34)29-23-11-9-21(10-12-23)26(32)28-22-13-15-25(16-14-22)31-19-17-30(18-20-31)24-7-5-4-6-8-24/h13-16,21,23-24,29H,4-12,17-20H2,1-3H3,(H,28,32).
What are the key properties of 4-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide?
4-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 504.74 g/mol, XLogP of 4.36, 6 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-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20630293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).