1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene

C23H32ClN3O3S — CID 10183401

IUPAC1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene
SMILESCN(C1CCCCC1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H32ClN3O3S/c1-27(22-8-3-2-4-9-22)31(29,30)26-21-12-10-18(11-13-21)14-15-25-17-23(28)19-6-5-7-20(24)16-19/h5-7,10-13,16,22-23,25-26,28H,2-4,8-9,14-15,17H2,1H3/t23-/m0/s1
InChIKeyUBBHQAMZVMCWJO-QHCPKHFHSA-N
MW466.05 g/mol
LogP4.13
Rot. Bonds10

About 1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene

1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene (PubChem CID 10183401) has the molecular formula C23H32ClN3O3S and a molecular weight of 466.05 g/mol. Its IUPAC name is 1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene
PubChem CID10183401
Molecular FormulaC23H32ClN3O3S
Molecular Weight466.05 g/mol
Exact Mass465.19
IUPAC Name1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene
SMILESCN(C1CCCCC1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H32ClN3O3S/c1-27(22-8-3-2-4-9-22)31(29,30)26-21-12-10-18(11-13-21)14-15-25-17-23(28)19-6-5-7-20(24)16-19/h5-7,10-13,16,22-23,25-26,28H,2-4,8-9,14-15,17H2,1H3/t23-/m0/s1
InChIKeyUBBHQAMZVMCWJO-QHCPKHFHSA-N
XLogP4.13
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.05
LogP ≤ 54.13
H-Bond Donors ≤ 53
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 1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene?
The IUPAC name of 1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene (CID 10183401) is 1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene.
What is the SMILES notation for 1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene?
The canonical SMILES for 1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene is CN(C1CCCCC1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene?
The InChIKey is UBBHQAMZVMCWJO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H32ClN3O3S/c1-27(22-8-3-2-4-9-22)31(29,30)26-21-12-10-18(11-13-21)14-15-25-17-23(28)19-6-5-7-20(24)16-19/h5-7,10-13,16,22-23,25-26,28H,2-4,8-9,14-15,17H2,1H3/t23-/m0/s1.
What are the key properties of 1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene?
1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene has a molecular weight of 466.05 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]benzene is sourced from PubChem (CID 10183401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).