2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide

C18H18ClN3O6S — CID 4127058

IUPAC2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H18ClN3O6S/c19-15-8-7-12(22(24)25)10-17(15)29(26,27)21-16-6-2-1-5-14(16)18(23)20-11-13-4-3-9-28-13/h1-2,5-8,10,13,21H,3-4,9,11H2,(H,20,23)
InChIKeyGYUAVESTNBIEFA-UHFFFAOYSA-N
MW439.88 g/mol
LogP2.96
Rot. Bonds7

About 2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide

2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4127058) has the molecular formula C18H18ClN3O6S and a molecular weight of 439.88 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID4127058
Molecular FormulaC18H18ClN3O6S
Molecular Weight439.88 g/mol
Exact Mass439.06
IUPAC Name2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H18ClN3O6S/c19-15-8-7-12(22(24)25)10-17(15)29(26,27)21-16-6-2-1-5-14(16)18(23)20-11-13-4-3-9-28-13/h1-2,5-8,10,13,21H,3-4,9,11H2,(H,20,23)
InChIKeyGYUAVESTNBIEFA-UHFFFAOYSA-N
XLogP2.96
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 4127058) is 2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is GYUAVESTNBIEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O6S/c19-15-8-7-12(22(24)25)10-17(15)29(26,27)21-16-6-2-1-5-14(16)18(23)20-11-13-4-3-9-28-13/h1-2,5-8,10,13,21H,3-4,9,11H2,(H,20,23).
What are the key properties of 2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide?
2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 439.88 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4127058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).