N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzamide

C26H30ClN3O4S — CID 10940242

IUPACN-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzamide
SMILESC[C@H](CNc1ccc(CCS(=O)(=O)NC(=O)c2ccccc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C26H30ClN3O4S/c1-19(28-18-25(31)22-8-5-9-23(27)16-22)17-29-24-12-10-20(11-13-24)14-15-35(33,34)30-26(32)21-6-3-2-4-7-21/h2-13,16,19,25,28-29,31H,14-15,17-18H2,1H3,(H,30,32)/t19-,25+/m1/s1
InChIKeyFCPALNDUDOQUGN-CLOONOSVSA-N
MW516.06 g/mol
LogP3.77
Rot. Bonds12

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

N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzamide (PubChem CID 10940242) has the molecular formula C26H30ClN3O4S and a molecular weight of 516.06 g/mol. Its IUPAC name is N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzamide
PubChem CID10940242
Molecular FormulaC26H30ClN3O4S
Molecular Weight516.06 g/mol
Exact Mass515.16
IUPAC NameN-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzamide
SMILESC[C@H](CNc1ccc(CCS(=O)(=O)NC(=O)c2ccccc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C26H30ClN3O4S/c1-19(28-18-25(31)22-8-5-9-23(27)16-22)17-29-24-12-10-20(11-13-24)14-15-35(33,34)30-26(32)21-6-3-2-4-7-21/h2-13,16,19,25,28-29,31H,14-15,17-18H2,1H3,(H,30,32)/t19-,25+/m1/s1
InChIKeyFCPALNDUDOQUGN-CLOONOSVSA-N
XLogP3.77
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.06
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzamide?
The IUPAC name of N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzamide (CID 10940242) is N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzamide.
What is the SMILES notation for N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzamide?
The canonical SMILES for N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzamide is C[C@H](CNc1ccc(CCS(=O)(=O)NC(=O)c2ccccc2)cc1)NC[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzamide?
The InChIKey is FCPALNDUDOQUGN-CLOONOSVSA-N. The full InChI is InChI=1S/C26H30ClN3O4S/c1-19(28-18-25(31)22-8-5-9-23(27)16-22)17-29-24-12-10-20(11-13-24)14-15-35(33,34)30-26(32)21-6-3-2-4-7-21/h2-13,16,19,25,28-29,31H,14-15,17-18H2,1H3,(H,30,32)/t19-,25+/m1/s1.
What are the key properties of N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzamide?
N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzamide has a molecular weight of 516.06 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethylsulfonyl]benzamide is sourced from PubChem (CID 10940242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).