N-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride

C20H28BrClN2O3S — CID 18341542

IUPACN-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCCN(CCBr)C[C@H](O)c1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1.Cl
InChIInChI=1S/C20H27BrN2O3S.ClH/c1-3-22(13-12-21)16-20(24)18-10-7-11-19(14-18)23(27(2,25)26)15-17-8-5-4-6-9-17;/h4-11,14,20,24H,3,12-13,15-16H2,1-2H3;1H/t20-;/m0./s1
InChIKeyOBBHWENFORWIBM-BDQAORGHSA-N
MW491.88 g/mol
LogP3.82
Rot. Bonds10

About N-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride

N-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 18341542) has the molecular formula C20H28BrClN2O3S and a molecular weight of 491.88 g/mol. Its IUPAC name is N-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
PubChem CID18341542
Molecular FormulaC20H28BrClN2O3S
Molecular Weight491.88 g/mol
Exact Mass490.07
IUPAC NameN-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCCN(CCBr)C[C@H](O)c1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1.Cl
InChIInChI=1S/C20H27BrN2O3S.ClH/c1-3-22(13-12-21)16-20(24)18-10-7-11-19(14-18)23(27(2,25)26)15-17-8-5-4-6-9-17;/h4-11,14,20,24H,3,12-13,15-16H2,1-2H3;1H/t20-;/m0./s1
InChIKeyOBBHWENFORWIBM-BDQAORGHSA-N
XLogP3.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate
CID 66911895
N-benzyl-N-phenylmethanesulfonamide;ethane
CID 142134956
(1R)-2-[benzyl(propyl)amino]-1-(3-bromophenyl)ethanol
CID 52535526
(1S)-2-[benzyl(ethyl)amino]-1-(3,4-dichlorophenyl)ethanol
CID 92856160
N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 70037503
N-benzyl-2-(3-chloro-N-methylsulfonylanilino)-N-ethylacetamide
CID 43020569
N-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide
CID 1095173
2-[benzyl(ethyl)amino]-1-pyridin-4-ylethanol
CID 112501695
N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide
CID 113146850
2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132683806
N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 70034775
N-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene
CID 162245703

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride (CID 18341542) is N-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride is CCN(CCBr)C[C@H](O)c1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1.Cl.
What is the InChIKey of N-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is OBBHWENFORWIBM-BDQAORGHSA-N. The full InChI is InChI=1S/C20H27BrN2O3S.ClH/c1-3-22(13-12-21)16-20(24)18-10-7-11-19(14-18)23(27(2,25)26)15-17-8-5-4-6-9-17;/h4-11,14,20,24H,3,12-13,15-16H2,1-2H3;1H/t20-;/m0./s1.
What are the key properties of N-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
N-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 491.88 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 18341542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).