3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide

C14H15BrN2O3S — CID 107861953

IUPAC3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)N[C@H](CO)c2ccccc2)ccc1Br
InChIInChI=1S/C14H15BrN2O3S/c15-12-7-6-11(8-13(12)16)21(19,20)17-14(9-18)10-4-2-1-3-5-10/h1-8,14,17-18H,9,16H2/t14-/m1/s1
InChIKeyHFYFXBLONAJLDZ-CQSZACIVSA-N
MW371.26 g/mol
LogP2.04
Rot. Bonds5

About 3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide

3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide (PubChem CID 107861953) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide
PubChem CID107861953
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)N[C@H](CO)c2ccccc2)ccc1Br
InChIInChI=1S/C14H15BrN2O3S/c15-12-7-6-11(8-13(12)16)21(19,20)17-14(9-18)10-4-2-1-3-5-10/h1-8,14,17-18H,9,16H2/t14-/m1/s1
InChIKeyHFYFXBLONAJLDZ-CQSZACIVSA-N
XLogP2.04
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 103825685
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-disulfonamide
CID 101191621
3-amino-4-bromo-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 107212467
N-(2-hydroxy-1-phenylethyl)naphthalene-2-sulfonamide
CID 3557197
3,4-dichloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 103825631
2-amino-5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 107861996
2-amino-5-bromo-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide
CID 63182474
2-amino-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide
CID 63182594
2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 107861957
3-amino-N-[(1R)-2-hydroxy-1-phenylethyl]-5-methylbenzenesulfonamide
CID 107862011
N-(2-hydroxy-1-phenylethyl)-3,4-dimethoxybenzenesulfonamide
CID 5016211
N-(2-hydroxy-1-phenylethyl)-4-propan-2-ylbenzenesulfonamide
CID 4204448

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide (CID 107861953) is 3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide is Nc1cc(S(=O)(=O)N[C@H](CO)c2ccccc2)ccc1Br.
What is the InChIKey of 3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide?
The InChIKey is HFYFXBLONAJLDZ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c15-12-7-6-11(8-13(12)16)21(19,20)17-14(9-18)10-4-2-1-3-5-10/h1-8,14,17-18H,9,16H2/t14-/m1/s1.
What are the key properties of 3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide?
3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide has a molecular weight of 371.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 107861953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).