2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide

C17H18BrNO3S — CID 95379538

IUPAC2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@](O)(c1ccccc1)C1CC1)c1ccccc1Br
InChIInChI=1S/C17H18BrNO3S/c18-15-8-4-5-9-16(15)23(21,22)19-12-17(20,14-10-11-14)13-6-2-1-3-7-13/h1-9,14,19-20H,10-12H2/t17-/m0/s1
InChIKeyBYJAWDDEWRJPNP-KRWDZBQOSA-N
MW396.31 g/mol
LogP3.03
Rot. Bonds6

About 2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide

2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide (PubChem CID 95379538) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide
PubChem CID95379538
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@](O)(c1ccccc1)C1CC1)c1ccccc1Br
InChIInChI=1S/C17H18BrNO3S/c18-15-8-4-5-9-16(15)23(21,22)19-12-17(20,14-10-11-14)13-6-2-1-3-7-13/h1-9,14,19-20H,10-12H2/t17-/m0/s1
InChIKeyBYJAWDDEWRJPNP-KRWDZBQOSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-hydroxy-2-phenylpropyl]benzenesulfonamide
CID 3246205
N-(2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 242440
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-fluorobenzenesulfonamide
CID 71788798
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 71788819
(S)-3-(o-bromophenylsulfonylamino)-1,1,1-trifluoro-2-phenyl-2-propanol
CID 95376555
(S)-1-cyclopropyl-1-phenyl-2-[p-(trifluoromethyl)phenylsulfonylamino]-1-ethanol
CID 95379531
N-[(2R)-2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide
CID 97600694
4-bromo-N-[(2S,3S)-1-(4-fluorophenyl)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
CID 21078534
4-bromo-N-[1-(4-fluorophenyl)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
CID 73741097
N-[(2R)-2-hydroxy-2-phenylpropyl]-4-methylbenzenesulfonamide
CID 155937083
2-bromo-4-fluoro-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide
CID 60823735
2-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 71782004

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide (CID 95379538) is 2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide is O=S(=O)(NC[C@](O)(c1ccccc1)C1CC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide?
The InChIKey is BYJAWDDEWRJPNP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c18-15-8-4-5-9-16(15)23(21,22)19-12-17(20,14-10-11-14)13-6-2-1-3-7-13/h1-9,14,19-20H,10-12H2/t17-/m0/s1.
What are the key properties of 2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide?
2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide has a molecular weight of 396.31 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 95379538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).