N-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide

C21H34N2O5S — CID 20630419

IUPACN-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2CCC(NS(=O)(=O)C(C)(C)C)CC2)c(O)c1
InChIInChI=1S/C21H34N2O5S/c1-5-6-13-28-17-11-12-18(19(24)14-17)22-20(25)15-7-9-16(10-8-15)23-29(26,27)21(2,3)4/h11-12,14-16,23-24H,5-10,13H2,1-4H3,(H,22,25)
InChIKeyNGRRAODVQZTPFX-UHFFFAOYSA-N
MW426.58 g/mol
LogP3.79
Rot. Bonds8

About N-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide

N-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide (PubChem CID 20630419) has the molecular formula C21H34N2O5S and a molecular weight of 426.58 g/mol. Its IUPAC name is N-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
PubChem CID20630419
Molecular FormulaC21H34N2O5S
Molecular Weight426.58 g/mol
Exact Mass426.22
IUPAC NameN-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2CCC(NS(=O)(=O)C(C)(C)C)CC2)c(O)c1
InChIInChI=1S/C21H34N2O5S/c1-5-6-13-28-17-11-12-18(19(24)14-17)22-20(25)15-7-9-16(10-8-15)23-29(26,27)21(2,3)4/h11-12,14-16,23-24H,5-10,13H2,1-4H3,(H,22,25)
InChIKeyNGRRAODVQZTPFX-UHFFFAOYSA-N
XLogP3.79
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide
CID 20629063
N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
CID 20629356
4-(tert-butylsulfonylamino)-N-(3,4-difluorophenyl)cyclohexane-1-carboxamide
CID 20629671
3-amino-N-(4-butoxy-2-methylphenyl)cyclopentane-1-carboxamide
CID 119739406
N-(4-acetylphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
CID 20630370
4-(tert-butylsulfonylamino)-N-[2-(2,4-difluorophenoxy)-3-pyridinyl]cyclohexane-1-carboxamide
CID 20629387
N-(4-butoxy-2-methylphenyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55977241
N-(2-hydroxy-4-methoxyphenyl)cyclopentanecarboxamide
CID 146453828
N-(2-nitro-4-propoxyphenyl)cyclobutanecarboxamide
CID 110493070
4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide
CID 20630809

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide (CID 20630419) is N-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide is CCCCOc1ccc(NC(=O)C2CCC(NS(=O)(=O)C(C)(C)C)CC2)c(O)c1.
What is the InChIKey of N-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
The InChIKey is NGRRAODVQZTPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5S/c1-5-6-13-28-17-11-12-18(19(24)14-17)22-20(25)15-7-9-16(10-8-15)23-29(26,27)21(2,3)4/h11-12,14-16,23-24H,5-10,13H2,1-4H3,(H,22,25).
What are the key properties of N-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
N-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide has a molecular weight of 426.58 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 20630419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).