(1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol

C22H30ClN3O3S — CID 10182494

IUPAC(1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1)NC1CCCCC1
InChIInChI=1S/C22H30ClN3O3S/c23-19-6-4-5-18(15-19)22(27)16-24-14-13-17-9-11-21(12-10-17)26-30(28,29)25-20-7-2-1-3-8-20/h4-6,9-12,15,20,22,24-27H,1-3,7-8,13-14,16H2/t22-/m0/s1
InChIKeyBFKNOKSSNSNADR-QFIPXVFZSA-N
MW452.02 g/mol
LogP3.78
Rot. Bonds10

About (1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol

(1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol (PubChem CID 10182494) has the molecular formula C22H30ClN3O3S and a molecular weight of 452.02 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol
PubChem CID10182494
Molecular FormulaC22H30ClN3O3S
Molecular Weight452.02 g/mol
Exact Mass451.17
IUPAC Name(1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1)NC1CCCCC1
InChIInChI=1S/C22H30ClN3O3S/c23-19-6-4-5-18(15-19)22(27)16-24-14-13-17-9-11-21(12-10-17)26-30(28,29)25-20-7-2-1-3-8-20/h4-6,9-12,15,20,22,24-27H,1-3,7-8,13-14,16H2/t22-/m0/s1
InChIKeyBFKNOKSSNSNADR-QFIPXVFZSA-N
XLogP3.78
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.02
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol?
The IUPAC name of (1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol (CID 10182494) is (1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1)NC1CCCCC1.
What is the InChIKey of (1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol?
The InChIKey is BFKNOKSSNSNADR-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30ClN3O3S/c23-19-6-4-5-18(15-19)22(27)16-24-14-13-17-9-11-21(12-10-17)26-30(28,29)25-20-7-2-1-3-8-20/h4-6,9-12,15,20,22,24-27H,1-3,7-8,13-14,16H2/t22-/m0/s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol?
(1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol has a molecular weight of 452.02 g/mol, XLogP of 3.78, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol is sourced from PubChem (CID 10182494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).