N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide

C16H16BrNO5S — CID 97104734

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide
SMILESC[C@@](O)(CNS(=O)(=O)c1ccccc1Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16BrNO5S/c1-16(19,11-6-7-13-14(8-11)23-10-22-13)9-18-24(20,21)15-5-3-2-4-12(15)17/h2-8,18-19H,9-10H2,1H3/t16-/m1/s1
InChIKeyAPKIGIUGUCFGDD-MRXNPFEDSA-N
MW414.28 g/mol
LogP2.36
Rot. Bonds5

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide (PubChem CID 97104734) has the molecular formula C16H16BrNO5S and a molecular weight of 414.28 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide
PubChem CID97104734
Molecular FormulaC16H16BrNO5S
Molecular Weight414.28 g/mol
Exact Mass412.99
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide
SMILESC[C@@](O)(CNS(=O)(=O)c1ccccc1Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16BrNO5S/c1-16(19,11-6-7-13-14(8-11)23-10-22-13)9-18-24(20,21)15-5-3-2-4-12(15)17/h2-8,18-19H,9-10H2,1H3/t16-/m1/s1
InChIKeyAPKIGIUGUCFGDD-MRXNPFEDSA-N
XLogP2.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 90497776
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 90497823
2-bromo-N-[(2R)-2-hydroxy-2-(4-phenylphenyl)propyl]benzenesulfonamide
CID 97413982
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide
CID 90497781
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide
CID 90497830
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide
CID 18197816
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
2-bromo-N-[2-(furan-2-yl)-2-hydroxypropyl]benzenesulfonamide
CID 71782634
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 99873120
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide
CID 51307602
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 71781926
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide (CID 97104734) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide is C[C@@](O)(CNS(=O)(=O)c1ccccc1Br)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide?
The InChIKey is APKIGIUGUCFGDD-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H16BrNO5S/c1-16(19,11-6-7-13-14(8-11)23-10-22-13)9-18-24(20,21)15-5-3-2-4-12(15)17/h2-8,18-19H,9-10H2,1H3/t16-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide has a molecular weight of 414.28 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide is sourced from PubChem (CID 97104734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).