2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide

C26H30ClN3O4S — CID 85116791

IUPAC2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)Cc2ccc(NCC(C)NCC(O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C26H30ClN3O4S/c1-18-6-12-24(13-7-18)35(33,34)30-26(32)14-20-8-10-23(11-9-20)29-16-19(2)28-17-25(31)21-4-3-5-22(27)15-21/h3-13,15,19,25,28-29,31H,14,16-17H2,1-2H3,(H,30,32)
InChIKeyUPGOYGICVAIMSE-UHFFFAOYSA-N
MW516.06 g/mol
LogP3.82
Rot. Bonds11

About 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide

2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide (PubChem CID 85116791) has the molecular formula C26H30ClN3O4S and a molecular weight of 516.06 g/mol. Its IUPAC name is 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
PubChem CID85116791
Molecular FormulaC26H30ClN3O4S
Molecular Weight516.06 g/mol
Exact Mass515.16
IUPAC Name2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)Cc2ccc(NCC(C)NCC(O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C26H30ClN3O4S/c1-18-6-12-24(13-7-18)35(33,34)30-26(32)14-20-8-10-23(11-9-20)29-16-19(2)28-17-25(31)21-4-3-5-22(27)15-21/h3-13,15,19,25,28-29,31H,14,16-17H2,1-2H3,(H,30,32)
InChIKeyUPGOYGICVAIMSE-UHFFFAOYSA-N
XLogP3.82
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.06
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)-2-[4-(4-methylphenyl)butan-2-ylamino]ethanol
CID 23322179
N-[2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzenesulfonamide
CID 11124502
2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid
CID 67810272
2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid
CID 67811196
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 4281354
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146
2-(4-chlorophenyl)-N-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]acetamide
CID 54203052
1-(3-chlorophenyl)-2-[1-[4-[(4-chlorophenyl)methyl]phenyl]propan-2-ylamino]ethanol
CID 14368686
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
5-[(3R)-3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 67741515
methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
CID 44522674

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide (CID 85116791) is 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide is Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(NCC(C)NCC(O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?
The InChIKey is UPGOYGICVAIMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4S/c1-18-6-12-24(13-7-18)35(33,34)30-26(32)14-20-8-10-23(11-9-20)29-16-19(2)28-17-25(31)21-4-3-5-22(27)15-21/h3-13,15,19,25,28-29,31H,14,16-17H2,1-2H3,(H,30,32).
What are the key properties of 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide has a molecular weight of 516.06 g/mol, XLogP of 3.82, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 85116791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).