[(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron

C12H18ClNO6S2 — CID 87650139

IUPAC[(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron
SMILESCC[C@H](C)[C@H](COS(=O)(=O)[O-])NS(=O)(=O)c1ccc(Cl)cc1.[H+]
InChIInChI=1S/C12H18ClNO6S2/c1-3-9(2)12(8-20-22(17,18)19)14-21(15,16)11-6-4-10(13)5-7-11/h4-7,9,12,14H,3,8H2,1-2H3,(H,17,18,19)/t9-,12-/m0/s1
InChIKeyNGSXJEKULMRLSD-CABZTGNLSA-N
MW371.86 g/mol
LogP1.62
Rot. Bonds8

About [(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron

[(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron (PubChem CID 87650139) has the molecular formula C12H18ClNO6S2 and a molecular weight of 371.86 g/mol. Its IUPAC name is [(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron.

Molecular Properties

Compound Name[(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron
PubChem CID87650139
Molecular FormulaC12H18ClNO6S2
Molecular Weight371.86 g/mol
Exact Mass371.03
IUPAC Name[(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron
SMILESCC[C@H](C)[C@H](COS(=O)(=O)[O-])NS(=O)(=O)c1ccc(Cl)cc1.[H+]
InChIInChI=1S/C12H18ClNO6S2/c1-3-9(2)12(8-20-22(17,18)19)14-21(15,16)11-6-4-10(13)5-7-11/h4-7,9,12,14H,3,8H2,1-2H3,(H,17,18,19)/t9-,12-/m0/s1
InChIKeyNGSXJEKULMRLSD-CABZTGNLSA-N
XLogP1.62
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 87610028
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
4-chloro-N-[1-(4-chlorophenyl)propyl]benzenesulfonamide
CID 17191083
4-chloro-N-[1-(4-fluorophenyl)propyl]benzenesulfonamide
CID 66978869
1-[4-(butan-2-ylsulfamoyl)phenyl]-3-(4-chlorophenyl)urea
CID 17160150
N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
CID 154511661
4-chloro-N-[(1S)-1-(4-methoxyphenyl)propyl]benzenesulfonamide
CID 40753625
4-chloro-N-[1-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 22200952
4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide
CID 69330027
4-chloro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 21078717
4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide
CID 115662676

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron?
The IUPAC name of [(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron (CID 87650139) is [(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron.
What is the SMILES notation for [(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron?
The canonical SMILES for [(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron is CC[C@H](C)[C@H](COS(=O)(=O)[O-])NS(=O)(=O)c1ccc(Cl)cc1.[H+].
What is the InChIKey of [(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron?
The InChIKey is NGSXJEKULMRLSD-CABZTGNLSA-N. The full InChI is InChI=1S/C12H18ClNO6S2/c1-3-9(2)12(8-20-22(17,18)19)14-21(15,16)11-6-4-10(13)5-7-11/h4-7,9,12,14H,3,8H2,1-2H3,(H,17,18,19)/t9-,12-/m0/s1.
What are the key properties of [(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron?
[(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron has a molecular weight of 371.86 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron is sourced from PubChem (CID 87650139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).