2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide

C14H20BrNO4S — CID 99997005

IUPAC2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCC[C@H](O)C1CCOCC1)c1ccccc1Br
InChIInChI=1S/C14H20BrNO4S/c15-12-3-1-2-4-14(12)21(18,19)16-8-5-13(17)11-6-9-20-10-7-11/h1-4,11,13,16-17H,5-10H2/t13-/m0/s1
InChIKeyPYTIMBRWYSPUAJ-ZDUSSCGKSA-N
MW378.29 g/mol
LogP1.90
Rot. Bonds6

About 2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide

2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide (PubChem CID 99997005) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide
PubChem CID99997005
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCC[C@H](O)C1CCOCC1)c1ccccc1Br
InChIInChI=1S/C14H20BrNO4S/c15-12-3-1-2-4-14(12)21(18,19)16-8-5-13(17)11-6-9-20-10-7-11/h1-4,11,13,16-17H,5-10H2/t13-/m0/s1
InChIKeyPYTIMBRWYSPUAJ-ZDUSSCGKSA-N
XLogP1.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-((4-hydroxytetrahydro-2H-pyran-4-yl)methyl)benzenesulfonamide
CID 71788633
4-bromo-N-(2-cyclohexyl-2-hydroxyethyl)benzenesulfonamide
CID 56764334
3,5-difluoro-N-(3-hydroxy-3-(tetrahydro-2H-pyran-4-yl)propyl)benzenesulfonamide
CID 86266663
N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]-4-methylbenzenesulfonamide
CID 99996888
2-bromo-N-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]benzenesulfonamide
CID 171358982
2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320314
2-bromo-4-fluoro-N-[(2-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 64913293
2-bromo-4,6-difluoro-N-[(2-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 64913911
2-bromo-4-fluoro-N-[(2-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65834511
2-bromo-4,6-difluoro-N-[(2-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65835095
2-bromo-4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzenesulfonamide
CID 81130660
2,6-difluoro-N-(3-hydroxy-3-(tetrahydro-2H-pyran-4-yl)propyl)benzenesulfonamide
CID 86266664

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide (CID 99997005) is 2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide is O=S(=O)(NCC[C@H](O)C1CCOCC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide?
The InChIKey is PYTIMBRWYSPUAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c15-12-3-1-2-4-14(12)21(18,19)16-8-5-13(17)11-6-9-20-10-7-11/h1-4,11,13,16-17H,5-10H2/t13-/m0/s1.
What are the key properties of 2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide?
2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide has a molecular weight of 378.29 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 99997005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).