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

C26H30ClN3O4S — CID 10346448

IUPAC2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)Cc2ccc(NC[C@@H](C)NC[C@H](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)/t19-,25+/m1/s1
InChIKeyUPGOYGICVAIMSE-CLOONOSVSA-N
MW516.06 g/mol
LogP3.82
Rot. Bonds11

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

2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide (PubChem CID 10346448) has the molecular formula C26H30ClN3O4S and a molecular weight of 516.06 g/mol. Its IUPAC name is 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
PubChem CID10346448
Molecular FormulaC26H30ClN3O4S
Molecular Weight516.06 g/mol
Exact Mass515.16
IUPAC Name2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)Cc2ccc(NC[C@@H](C)NC[C@H](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)/t19-,25+/m1/s1
InChIKeyUPGOYGICVAIMSE-CLOONOSVSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide (CID 10346448) is 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide is Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?
The InChIKey is UPGOYGICVAIMSE-CLOONOSVSA-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)/t19-,25+/m1/s1.
What are the key properties of 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?
2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]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-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 10346448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).