3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide

C15H17ClIN3O3S2 — CID 145405888

IUPAC3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1ccc(O[C@H]2CCN[C@H](CI)C2)c(Cl)c1
InChIInChI=1S/C15H17ClIN3O3S2/c16-13-6-12(25(21,22)20-15-8-24-9-19-15)1-2-14(13)23-11-3-4-18-10(5-11)7-17/h1-2,6,8-11,18,20H,3-5,7H2/t10-,11-/m0/s1
InChIKeyNCHALIHDGIICDF-QWRGUYRKSA-N
MW513.81 g/mol
LogP3.53
Rot. Bonds6

About 3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide

3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 145405888) has the molecular formula C15H17ClIN3O3S2 and a molecular weight of 513.81 g/mol. Its IUPAC name is 3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID145405888
Molecular FormulaC15H17ClIN3O3S2
Molecular Weight513.81 g/mol
Exact Mass512.94
IUPAC Name3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1ccc(O[C@H]2CCN[C@H](CI)C2)c(Cl)c1
InChIInChI=1S/C15H17ClIN3O3S2/c16-13-6-12(25(21,22)20-15-8-24-9-19-15)1-2-14(13)23-11-3-4-18-10(5-11)7-17/h1-2,6,8-11,18,20H,3-5,7H2/t10-,11-/m0/s1
InChIKeyNCHALIHDGIICDF-QWRGUYRKSA-N
XLogP3.53
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.81
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 145405888) is 3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1ccc(O[C@H]2CCN[C@H](CI)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is NCHALIHDGIICDF-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H17ClIN3O3S2/c16-13-6-12(25(21,22)20-15-8-24-9-19-15)1-2-14(13)23-11-3-4-18-10(5-11)7-17/h1-2,6,8-11,18,20H,3-5,7H2/t10-,11-/m0/s1.
What are the key properties of 3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide?
3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 513.81 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 145405888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).