N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide

C22H31N5O3S — CID 111185108

IUPACN-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H31N5O3S/c1-3-23-22(24-12-13-25-31(29,30)19-10-8-18(2)9-11-19)27-16-14-26(15-17-27)20-6-4-5-7-21(20)28/h4-11,25,28H,3,12-17H2,1-2H3,(H,23,24)
InChIKeyOLDINRGYYVSCFS-UHFFFAOYSA-N
MW445.59 g/mol
LogP1.77
Rot. Bonds7

About N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide

N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide (PubChem CID 111185108) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide
PubChem CID111185108
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC NameN-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H31N5O3S/c1-3-23-22(24-12-13-25-31(29,30)19-10-8-18(2)9-11-19)27-16-14-26(15-17-27)20-6-4-5-7-21(20)28/h4-11,25,28H,3,12-17H2,1-2H3,(H,23,24)
InChIKeyOLDINRGYYVSCFS-UHFFFAOYSA-N
XLogP1.77
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-methyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111210564
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111185533
N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426900
N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111167330
N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111148643
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185206
tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111185755
N'-(cyclopropylmethyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184808
N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184980
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185271
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(4-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide
CID 111186028
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185280

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide (CID 111185108) is N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide is CCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide?
The InChIKey is OLDINRGYYVSCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-3-23-22(24-12-13-25-31(29,30)19-10-8-18(2)9-11-19)27-16-14-26(15-17-27)20-6-4-5-7-21(20)28/h4-11,25,28H,3,12-17H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide?
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide has a molecular weight of 445.59 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111185108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).