[4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate

C33H40N2O5S — CID 86592782

IUPAC[4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CN(C(=O)C3CCCCC3)c3ccc(OCCN4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C33H40N2O5S/c1-26-9-19-32(20-10-26)41(37,38)40-31-15-11-27(12-16-31)25-35(33(36)28-7-3-2-4-8-28)29-13-17-30(18-14-29)39-24-23-34-21-5-6-22-34/h9-20,28H,2-8,21-25H2,1H3
InChIKeyLZEWSRCZPZHRQK-UHFFFAOYSA-N
MW576.76 g/mol
LogP6.35
Rot. Bonds11

About [4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate

[4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 86592782) has the molecular formula C33H40N2O5S and a molecular weight of 576.76 g/mol. Its IUPAC name is [4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID86592782
Molecular FormulaC33H40N2O5S
Molecular Weight576.76 g/mol
Exact Mass576.27
IUPAC Name[4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CN(C(=O)C3CCCCC3)c3ccc(OCCN4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C33H40N2O5S/c1-26-9-19-32(20-10-26)41(37,38)40-31-15-11-27(12-16-31)25-35(33(36)28-7-3-2-4-8-28)29-13-17-30(18-14-29)39-24-23-34-21-5-6-22-34/h9-20,28H,2-8,21-25H2,1H3
InChIKeyLZEWSRCZPZHRQK-UHFFFAOYSA-N
XLogP6.35
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4985494
[4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate
CID 57230853
N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide
CID 42852829
N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137427
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]cyclopentanecarboxamide
CID 42856764
4-methyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 15137005
N-benzyl-N-(4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 43043853
N-ethyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 46890555
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
ethyl 1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylate
CID 6459024
[(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57188989
3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate
CID 170862606

Frequently Asked Questions

What is the IUPAC name of [4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate (CID 86592782) is [4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(CN(C(=O)C3CCCCC3)c3ccc(OCCN4CCCC4)cc3)cc2)cc1.
What is the InChIKey of [4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is LZEWSRCZPZHRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O5S/c1-26-9-19-32(20-10-26)41(37,38)40-31-15-11-27(12-16-31)25-35(33(36)28-7-3-2-4-8-28)29-13-17-30(18-14-29)39-24-23-34-21-5-6-22-34/h9-20,28H,2-8,21-25H2,1H3.
What are the key properties of [4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate?
[4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 576.76 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 86592782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).