N-(benzenesulfonyl)-2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetamide

C25H28ClN3O4S — CID 11060184

IUPACN-(benzenesulfonyl)-2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetamide
SMILESC[C@H](CNc1ccc(CC(=O)NS(=O)(=O)c2ccccc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C25H28ClN3O4S/c1-18(27-17-24(30)20-6-5-7-21(26)15-20)16-28-22-12-10-19(11-13-22)14-25(31)29-34(32,33)23-8-3-2-4-9-23/h2-13,15,18,24,27-28,30H,14,16-17H2,1H3,(H,29,31)/t18-,24+/m1/s1
InChIKeyXONYCBGQLPOOHV-KOSHJBKYSA-N
MW502.04 g/mol
LogP3.51
Rot. Bonds11

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

N-(benzenesulfonyl)-2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetamide (PubChem CID 11060184) has the molecular formula C25H28ClN3O4S and a molecular weight of 502.04 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetamide
PubChem CID11060184
Molecular FormulaC25H28ClN3O4S
Molecular Weight502.04 g/mol
Exact Mass501.15
IUPAC NameN-(benzenesulfonyl)-2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetamide
SMILESC[C@H](CNc1ccc(CC(=O)NS(=O)(=O)c2ccccc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C25H28ClN3O4S/c1-18(27-17-24(30)20-6-5-7-21(26)15-20)16-28-22-12-10-19(11-13-22)14-25(31)29-34(32,33)23-8-3-2-4-9-23/h2-13,15,18,24,27-28,30H,14,16-17H2,1H3,(H,29,31)/t18-,24+/m1/s1
InChIKeyXONYCBGQLPOOHV-KOSHJBKYSA-N
XLogP3.51
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.04
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetamide?
The IUPAC name of N-(benzenesulfonyl)-2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetamide (CID 11060184) is N-(benzenesulfonyl)-2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetamide?
The canonical SMILES for N-(benzenesulfonyl)-2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetamide is C[C@H](CNc1ccc(CC(=O)NS(=O)(=O)c2ccccc2)cc1)NC[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of N-(benzenesulfonyl)-2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetamide?
The InChIKey is XONYCBGQLPOOHV-KOSHJBKYSA-N. The full InChI is InChI=1S/C25H28ClN3O4S/c1-18(27-17-24(30)20-6-5-7-21(26)15-20)16-28-22-12-10-19(11-13-22)14-25(31)29-34(32,33)23-8-3-2-4-9-23/h2-13,15,18,24,27-28,30H,14,16-17H2,1H3,(H,29,31)/t18-,24+/m1/s1.
What are the key properties of N-(benzenesulfonyl)-2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetamide?
N-(benzenesulfonyl)-2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetamide has a molecular weight of 502.04 g/mol, XLogP of 3.51, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetamide is sourced from PubChem (CID 11060184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).