5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide

C9H12BrClN2O5S — CID 114009086

IUPAC5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide
SMILESO=S(=O)(NC(CO)(CO)CO)c1cc(Br)cnc1Cl
InChIInChI=1S/C9H12BrClN2O5S/c10-6-1-7(8(11)12-2-6)19(17,18)13-9(3-14,4-15)5-16/h1-2,13-16H,3-5H2
InChIKeyQCDDUTUNMNCACX-UHFFFAOYSA-N
MW375.63 g/mol
LogP-0.51
Rot. Bonds6

About 5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide

5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide (PubChem CID 114009086) has the molecular formula C9H12BrClN2O5S and a molecular weight of 375.63 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide
PubChem CID114009086
Molecular FormulaC9H12BrClN2O5S
Molecular Weight375.63 g/mol
Exact Mass373.93
IUPAC Name5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide
SMILESO=S(=O)(NC(CO)(CO)CO)c1cc(Br)cnc1Cl
InChIInChI=1S/C9H12BrClN2O5S/c10-6-1-7(8(11)12-2-6)19(17,18)13-9(3-14,4-15)5-16/h1-2,13-16H,3-5H2
InChIKeyQCDDUTUNMNCACX-UHFFFAOYSA-N
XLogP-0.51
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.63
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-N-methylpyridine-3-sulfonamide
CID 61059658
5-bromo-2-chloro-N-(3-hydroxy-2-methylpropyl)pyridine-3-sulfonamide
CID 65035841
5-bromo-2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]pyridine-3-sulfonamide
CID 113313207
2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]oxyacetamide
CID 107856770
5-bromo-2-chloro-N-(2,3,3-trimethylbutyl)pyridine-3-sulfonamide
CID 78966663
methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]acetate
CID 61060282
5-bromo-2-chloro-N-(3-methylbut-2-enyl)pyridine-3-sulfonamide
CID 103526952
5-bromo-2-chloro-N-(1-hydroxypentan-3-yl)pyridine-3-sulfonamide
CID 115755260
5-bromo-2-chloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]pyridine-3-sulfonamide
CID 114749964
methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-3-hydroxypropanoate
CID 61299485
5-bromo-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-sulfonamide
CID 115582918
5-bromo-2-chloro-N-(4-hydroxypentan-2-yl)pyridine-3-sulfonamide
CID 113376188

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide (CID 114009086) is 5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide is O=S(=O)(NC(CO)(CO)CO)c1cc(Br)cnc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide?
The InChIKey is QCDDUTUNMNCACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2O5S/c10-6-1-7(8(11)12-2-6)19(17,18)13-9(3-14,4-15)5-16/h1-2,13-16H,3-5H2.
What are the key properties of 5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide?
5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide has a molecular weight of 375.63 g/mol, XLogP of -0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 114009086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).