1-chloro-3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene

C18H24ClN3O3S — CID 10294264

IUPAC1-chloro-3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene
SMILESCN(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H24ClN3O3S/c1-22(2)26(24,25)21-17-8-6-14(7-9-17)10-11-20-13-18(23)15-4-3-5-16(19)12-15/h3-9,12,18,20-21,23H,10-11,13H2,1-2H3/t18-/m0/s1
InChIKeyUBXCXOLZLXDFSH-SFHVURJKSA-N
MW397.93 g/mol
LogP2.42
Rot. Bonds9

About 1-chloro-3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene

1-chloro-3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene (PubChem CID 10294264) has the molecular formula C18H24ClN3O3S and a molecular weight of 397.93 g/mol. Its IUPAC name is 1-chloro-3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene
PubChem CID10294264
Molecular FormulaC18H24ClN3O3S
Molecular Weight397.93 g/mol
Exact Mass397.12
IUPAC Name1-chloro-3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene
SMILESCN(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H24ClN3O3S/c1-22(2)26(24,25)21-17-8-6-14(7-9-17)10-11-20-13-18(23)15-4-3-5-16(19)12-15/h3-9,12,18,20-21,23H,10-11,13H2,1-2H3/t18-/m0/s1
InChIKeyUBXCXOLZLXDFSH-SFHVURJKSA-N
XLogP2.42
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 52.42
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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Related Compounds

Clenbuterol
CID 2783
Clenbuterol Hydrochloride
CID 5702273
Clenproperol
CID 217246
Hydroxymethylclenbuterol
CID 217252
2-((4-Aminophenethyl)amino)-1-phenylethanol hydrochloride, (R)-
CID 52953007
Clenpenterol
CID 170033
2-((4-Aminophenethyl)amino)-1-phenylethanol, (R)-
CID 52953008
(1R)-2-[4-[2-[[(2R)-2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-1-phenylethanol
CID 12093446
2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetic acid
CID 9799092
N''-[4-(2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)phenyl]-N-cyclohexylsulfamide
CID 10182494
N''-[4-(2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)phenyl]-N-methyl,N-cyclohexylsulfamide
CID 10183401
Piperidine-1-sulfonic acid (4-{2-[(R)-2-(3-chloro-phenyl)-2-hydroxy-ethylamino]-ethyl}-phenyl)-amide
CID 10296855

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene?
The IUPAC name of 1-chloro-3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene (CID 10294264) is 1-chloro-3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene.
What is the SMILES notation for 1-chloro-3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene?
The canonical SMILES for 1-chloro-3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene is CN(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-chloro-3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene?
The InChIKey is UBXCXOLZLXDFSH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24ClN3O3S/c1-22(2)26(24,25)21-17-8-6-14(7-9-17)10-11-20-13-18(23)15-4-3-5-16(19)12-15/h3-9,12,18,20-21,23H,10-11,13H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-chloro-3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene?
1-chloro-3-[(1R)-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene has a molecular weight of 397.93 g/mol, XLogP of 2.42, 9 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-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxyethyl]benzene is sourced from PubChem (CID 10294264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).