[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate

C14H16ClN3O6S — CID 86709368

IUPAC[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)CCn2cc([N+](=O)[O-])nc2Cl)cc1
InChIInChI=1S/C14H16ClN3O6S/c1-10-2-4-12(5-3-10)25(22,23)24-9-11(19)6-7-17-8-13(18(20)21)16-14(17)15/h2-5,8,11,19H,6-7,9H2,1H3/t11-/m1/s1
InChIKeyGSWCMXPPPAWKOY-LLVKDONJSA-N
MW389.82 g/mol
LogP1.91
Rot. Bonds8

About [(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate

[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate (PubChem CID 86709368) has the molecular formula C14H16ClN3O6S and a molecular weight of 389.82 g/mol. Its IUPAC name is [(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate
PubChem CID86709368
Molecular FormulaC14H16ClN3O6S
Molecular Weight389.82 g/mol
Exact Mass389.04
IUPAC Name[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)CCn2cc([N+](=O)[O-])nc2Cl)cc1
InChIInChI=1S/C14H16ClN3O6S/c1-10-2-4-12(5-3-10)25(22,23)24-9-11(19)6-7-17-8-13(18(20)21)16-14(17)15/h2-5,8,11,19H,6-7,9H2,1H3/t11-/m1/s1
InChIKeyGSWCMXPPPAWKOY-LLVKDONJSA-N
XLogP1.91
TPSA124.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate
CID 21274750
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(Z)-2-hydroxy-5-trimethylsilylpent-4-enyl] 4-methylbenzenesulfonate
CID 11012898
tert-butyl 4-[6-[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]quinolin-2-yl]piperazine-1-carboxylate
CID 70874463
2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol
CID 158231290
[3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 58273125
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate
CID 174474065
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate (CID 86709368) is [(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)CCn2cc([N+](=O)[O-])nc2Cl)cc1.
What is the InChIKey of [(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate?
The InChIKey is GSWCMXPPPAWKOY-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16ClN3O6S/c1-10-2-4-12(5-3-10)25(22,23)24-9-11(19)6-7-17-8-13(18(20)21)16-14(17)15/h2-5,8,11,19H,6-7,9H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate?
[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate has a molecular weight of 389.82 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 86709368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).