3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide

C12H16BrN3O7S — CID 162470604

IUPAC3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(Br)c(N[C@@H](CO)[C@H]2COCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16BrN3O7S/c13-8-3-7(24(14,20)21)4-10(16(18)19)12(8)15-9(5-17)11-6-22-1-2-23-11/h3-4,9,11,15,17H,1-2,5-6H2,(H2,14,20,21)/t9-,11+/m0/s1
InChIKeyVSBMWIIXFJMCLM-GXSJLCMTSA-N
MW426.25 g/mol
LogP0.19
Rot. Bonds6

About 3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide

3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide (PubChem CID 162470604) has the molecular formula C12H16BrN3O7S and a molecular weight of 426.25 g/mol. Its IUPAC name is 3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide
PubChem CID162470604
Molecular FormulaC12H16BrN3O7S
Molecular Weight426.25 g/mol
Exact Mass424.99
IUPAC Name3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(Br)c(N[C@@H](CO)[C@H]2COCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16BrN3O7S/c13-8-3-7(24(14,20)21)4-10(16(18)19)12(8)15-9(5-17)11-6-22-1-2-23-11/h3-4,9,11,15,17H,1-2,5-6H2,(H2,14,20,21)/t9-,11+/m0/s1
InChIKeyVSBMWIIXFJMCLM-GXSJLCMTSA-N
XLogP0.19
TPSA154.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 50.19
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide (CID 162470604) is 3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide is NS(=O)(=O)c1cc(Br)c(N[C@@H](CO)[C@H]2COCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide?
The InChIKey is VSBMWIIXFJMCLM-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H16BrN3O7S/c13-8-3-7(24(14,20)21)4-10(16(18)19)12(8)15-9(5-17)11-6-22-1-2-23-11/h3-4,9,11,15,17H,1-2,5-6H2,(H2,14,20,21)/t9-,11+/m0/s1.
What are the key properties of 3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide?
3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide has a molecular weight of 426.25 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 162470604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).