N-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide

C16H24N4O6S — CID 11418157

IUPACN-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CN=[N+]=[N-])[C@H]2OC(C)(C)O[C@@H]2[C@H](O)CO)cc1
InChIInChI=1S/C16H24N4O6S/c1-10-4-6-11(7-5-10)27(23,24)19-12(8-18-20-17)14-15(13(22)9-21)26-16(2,3)25-14/h4-7,12-15,19,21-22H,8-9H2,1-3H3/t12-,13-,14-,15-/m1/s1
InChIKeyLGQLGSAEDNCAGQ-KBUPBQIOSA-N
MW400.46 g/mol
LogP0.83
Rot. Bonds8

About N-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide

N-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 11418157) has the molecular formula C16H24N4O6S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID11418157
Molecular FormulaC16H24N4O6S
Molecular Weight400.46 g/mol
Exact Mass400.14
IUPAC NameN-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CN=[N+]=[N-])[C@H]2OC(C)(C)O[C@@H]2[C@H](O)CO)cc1
InChIInChI=1S/C16H24N4O6S/c1-10-4-6-11(7-5-10)27(23,24)19-12(8-18-20-17)14-15(13(22)9-21)26-16(2,3)25-14/h4-7,12-15,19,21-22H,8-9H2,1-3H3/t12-,13-,14-,15-/m1/s1
InChIKeyLGQLGSAEDNCAGQ-KBUPBQIOSA-N
XLogP0.83
TPSA153.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[2-azido-1-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 11245057
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
(4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
CID 160625319
[(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 102501624
ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 129164140
2-[(4S,5R)-5-[(1S)-2-hydroxy-1-tri(propan-2-yl)silylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
CID 101221755
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11437252
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate
CID 44575117
[(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 101253626
methyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate
CID 58866177

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide (CID 11418157) is N-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](CN=[N+]=[N-])[C@H]2OC(C)(C)O[C@@H]2[C@H](O)CO)cc1.
What is the InChIKey of N-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is LGQLGSAEDNCAGQ-KBUPBQIOSA-N. The full InChI is InChI=1S/C16H24N4O6S/c1-10-4-6-11(7-5-10)27(23,24)19-12(8-18-20-17)14-15(13(22)9-21)26-16(2,3)25-14/h4-7,12-15,19,21-22H,8-9H2,1-3H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of N-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide?
N-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 400.46 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11418157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).