sodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide

C12H15ClNNaO4S — CID 20688457

IUPACsodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide
SMILESCCc1cc(SOO[O-])ccc1C(=O)NC(C)CCl.[Na+]
InChIInChI=1S/C12H16ClNO4S.Na/c1-3-9-6-10(19-18-17-16)4-5-11(9)12(15)14-8(2)7-13;/h4-6,8,16H,3,7H2,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyLMLRRVBUBJIEKS-UHFFFAOYSA-M
MW327.77 g/mol
LogP-1.16
Rot. Bonds7

About sodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide

sodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide (PubChem CID 20688457) has the molecular formula C12H15ClNNaO4S and a molecular weight of 327.77 g/mol. Its IUPAC name is sodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide.

Molecular Properties

Compound Namesodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide
PubChem CID20688457
Molecular FormulaC12H15ClNNaO4S
Molecular Weight327.77 g/mol
Exact Mass327.03
IUPAC Namesodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide
SMILESCCc1cc(SOO[O-])ccc1C(=O)NC(C)CCl.[Na+]
InChIInChI=1S/C12H16ClNO4S.Na/c1-3-9-6-10(19-18-17-16)4-5-11(9)12(15)14-8(2)7-13;/h4-6,8,16H,3,7H2,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyLMLRRVBUBJIEKS-UHFFFAOYSA-M
XLogP-1.16
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide?
The IUPAC name of sodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide (CID 20688457) is sodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide.
What is the SMILES notation for sodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide?
The canonical SMILES for sodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide is CCc1cc(SOO[O-])ccc1C(=O)NC(C)CCl.[Na+].
What is the InChIKey of sodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide?
The InChIKey is LMLRRVBUBJIEKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16ClNO4S.Na/c1-3-9-6-10(19-18-17-16)4-5-11(9)12(15)14-8(2)7-13;/h4-6,8,16H,3,7H2,1-2H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide?
sodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide has a molecular weight of 327.77 g/mol, XLogP of -1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(1-chloropropan-2-yl)-2-ethyl-4-oxidoperoxysulfanylbenzamide is sourced from PubChem (CID 20688457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).