7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C22H28ClN3O5S2 — CID 56673674

IUPAC7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc([C@@H](O)CNCCS(=O)(=O)CCCNCCc3cccc(Cl)c3)c2s1
InChIInChI=1S/C22H28ClN3O5S2/c23-16-4-1-3-15(13-16)7-9-24-8-2-11-33(30,31)12-10-25-14-19(28)17-5-6-18(27)20-21(17)32-22(29)26-20/h1,3-6,13,19,24-25,27-28H,2,7-12,14H2,(H,26,29)/t19-/m0/s1
InChIKeyHMSZGAMZVAVPLW-IBGZPJMESA-N
MW514.07 g/mol
LogP2.21
Rot. Bonds13

About 7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 56673674) has the molecular formula C22H28ClN3O5S2 and a molecular weight of 514.07 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID56673674
Molecular FormulaC22H28ClN3O5S2
Molecular Weight514.07 g/mol
Exact Mass513.12
IUPAC Name7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc([C@@H](O)CNCCS(=O)(=O)CCCNCCc3cccc(Cl)c3)c2s1
InChIInChI=1S/C22H28ClN3O5S2/c23-16-4-1-3-15(13-16)7-9-24-8-2-11-33(30,31)12-10-25-14-19(28)17-5-6-18(27)20-21(17)32-22(29)26-20/h1,3-6,13,19,24-25,27-28H,2,7-12,14H2,(H,26,29)/t19-/m0/s1
InChIKeyHMSZGAMZVAVPLW-IBGZPJMESA-N
XLogP2.21
TPSA131.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 56673674) is 7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc([C@@H](O)CNCCS(=O)(=O)CCCNCCc3cccc(Cl)c3)c2s1.
What is the InChIKey of 7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is HMSZGAMZVAVPLW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28ClN3O5S2/c23-16-4-1-3-15(13-16)7-9-24-8-2-11-33(30,31)12-10-25-14-19(28)17-5-6-18(27)20-21(17)32-22(29)26-20/h1,3-6,13,19,24-25,27-28H,2,7-12,14H2,(H,26,29)/t19-/m0/s1.
What are the key properties of 7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 514.07 g/mol, XLogP of 2.21, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 56673674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).