N-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide

C9H12N4O3S — CID 90989606

IUPACN-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(O)CN=[N+]=[N-])cc1
InChIInChI=1S/C9H12N4O3S/c1-17(15,16)12-8-4-2-7(3-5-8)9(14)6-11-13-10/h2-5,9,12,14H,6H2,1H3
InChIKeyQZNDFQMJBRHXKN-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.40
Rot. Bonds5

About N-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide

N-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide (PubChem CID 90989606) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is N-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide
PubChem CID90989606
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC NameN-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(O)CN=[N+]=[N-])cc1
InChIInChI=1S/C9H12N4O3S/c1-17(15,16)12-8-4-2-7(3-5-8)9(14)6-11-13-10/h2-5,9,12,14H,6H2,1H3
InChIKeyQZNDFQMJBRHXKN-UHFFFAOYSA-N
XLogP1.40
TPSA115.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(2-azido-1-hydroxyethyl)phenol
CID 102442707
N-[4-(1-hydroxy-2-propan-2-ylarsanylethyl)phenyl]methanesulfonamide
CID 173166355
2-azido-1-[4-(2-methylpropyl)phenyl]ethanol
CID 80503327
(1R)-2-azido-1-(4-phenylphenyl)ethanol
CID 83092866
(4S)-N-ethyl-4-hydroxy-4-[4-(methanesulfonamido)phenyl]butanamide
CID 10685624
2-hydroxy-2-[4-(methanesulfonamido)phenyl]acetamide
CID 57197585
N-[4-(2-hexylimino-1-hydroxyethyl)phenyl]methanesulfonamide
CID 70412164
N-[4-[1-hydroxy-2-(methylamino)propyl]phenyl]methanesulfonamide
CID 24377
N-[4-[4-[heptyl(methyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 14891458
N-[4-[4-(1-butylazepan-1-ium-1-yl)-1-hydroxybutyl]phenyl]methanesulfonamide
CID 70410687
N-[4-[2-(3-ethyl-1,2-dihydroimidazol-1-ium-1-yl)-1-hydroxyethyl]phenyl]methanesulfonamide chloride
CID 139672928
N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 10812091

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide (CID 90989606) is N-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C(O)CN=[N+]=[N-])cc1.
What is the InChIKey of N-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide?
The InChIKey is QZNDFQMJBRHXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c1-17(15,16)12-8-4-2-7(3-5-8)9(14)6-11-13-10/h2-5,9,12,14H,6H2,1H3.
What are the key properties of N-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide?
N-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide has a molecular weight of 256.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 90989606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).