hypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide

C18H21ClN4O5S — CID 158976268

IUPAChypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCN(Cc3cccc4oc(=O)[nH]c34)CC2)cc1.OCl
InChIInChI=1S/C18H20N4O4S.ClHO/c19-27(24,25)15-6-4-14(5-7-15)22-10-8-21(9-11-22)12-13-2-1-3-16-17(13)20-18(23)26-16;1-2/h1-7H,8-12H2,(H,20,23)(H2,19,24,25);2H
InChIKeyJOKXSZSHHHIPET-UHFFFAOYSA-N
MW440.91 g/mol
LogP1.22
Rot. Bonds4

About hypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide

hypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 158976268) has the molecular formula C18H21ClN4O5S and a molecular weight of 440.91 g/mol. Its IUPAC name is hypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Namehypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide
PubChem CID158976268
Molecular FormulaC18H21ClN4O5S
Molecular Weight440.91 g/mol
Exact Mass440.09
IUPAC Namehypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCN(Cc3cccc4oc(=O)[nH]c34)CC2)cc1.OCl
InChIInChI=1S/C18H20N4O4S.ClHO/c19-27(24,25)15-6-4-14(5-7-15)22-10-8-21(9-11-22)12-13-2-1-3-16-17(13)20-18(23)26-16;1-2/h1-7H,8-12H2,(H,20,23)(H2,19,24,25);2H
InChIKeyJOKXSZSHHHIPET-UHFFFAOYSA-N
XLogP1.22
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze hypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide with MolForge

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Related Compounds

4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 162212278
4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one
CID 117278228
4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide
CID 78896377
4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide
CID 172902149
N-(2-ethyl-6-methylphenyl)-2-[4-(4-sulfamoylphenyl)piperazin-1-yl]acetamide
CID 78896380
4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]benzenesulfonamide
CID 120847656
N-(3-chlorophenyl)-3-[4-(4-sulfamoylphenyl)piperazin-1-yl]propanamide
CID 60500788
4-[4-(1,3,4-thiadiazol-2-ylmethyl)piperazin-1-yl]benzenesulfonamide
CID 146138395
6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361418
4-[4-(3-aminopropanoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 119843946
4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]benzenesulfonamide
CID 171997094
5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361301

Frequently Asked Questions

What is the IUPAC name of hypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide?
The IUPAC name of hypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide (CID 158976268) is hypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for hypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for hypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2CCN(Cc3cccc4oc(=O)[nH]c34)CC2)cc1.OCl.
What is the InChIKey of hypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide?
The InChIKey is JOKXSZSHHHIPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S.ClHO/c19-27(24,25)15-6-4-14(5-7-15)22-10-8-21(9-11-22)12-13-2-1-3-16-17(13)20-18(23)26-16;1-2/h1-7H,8-12H2,(H,20,23)(H2,19,24,25);2H.
What are the key properties of hypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide?
hypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 440.91 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 158976268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).