N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethyl]-4-methylbenzenesulfonamide

C26H32ClN3O3S — CID 11005613

IUPACN-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C26H32ClN3O3S/c1-19-6-12-25(13-7-19)34(32,33)30-15-14-21-8-10-24(11-9-21)29-17-20(2)28-18-26(31)22-4-3-5-23(27)16-22/h3-13,16,20,26,28-31H,14-15,17-18H2,1-2H3/t20-,26+/m1/s1
InChIKeyQZSYRRXEBNSEIL-IBVKSMDESA-N
MW502.08 g/mol
LogP4.29
Rot. Bonds12

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

N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 11005613) has the molecular formula C26H32ClN3O3S and a molecular weight of 502.08 g/mol. Its IUPAC name is N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethyl]-4-methylbenzenesulfonamide
PubChem CID11005613
Molecular FormulaC26H32ClN3O3S
Molecular Weight502.08 g/mol
Exact Mass501.19
IUPAC NameN-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C26H32ClN3O3S/c1-19-6-12-25(13-7-19)34(32,33)30-15-14-21-8-10-24(11-9-21)29-17-20(2)28-18-26(31)22-4-3-5-23(27)16-22/h3-13,16,20,26,28-31H,14-15,17-18H2,1-2H3/t20-,26+/m1/s1
InChIKeyQZSYRRXEBNSEIL-IBVKSMDESA-N
XLogP4.29
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.08
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethyl]-4-methylbenzenesulfonamide (CID 11005613) is N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is QZSYRRXEBNSEIL-IBVKSMDESA-N. The full InChI is InChI=1S/C26H32ClN3O3S/c1-19-6-12-25(13-7-19)34(32,33)30-15-14-21-8-10-24(11-9-21)29-17-20(2)28-18-26(31)22-4-3-5-23(27)16-22/h3-13,16,20,26,28-31H,14-15,17-18H2,1-2H3/t20-,26+/m1/s1.
What are the key properties of N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 502.08 g/mol, XLogP of 4.29, 12 rotatable bonds, 4 hydrogen bond donors, and 5 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]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11005613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).