[2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid

C17H20BNO6S — CID 169371721

IUPAC[2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)OC(C)C)ccc2B(O)O)cc1
InChIInChI=1S/C17H20BNO6S/c1-11(2)25-17(20)13-6-9-15(18(21)22)16(10-13)19-26(23,24)14-7-4-12(3)5-8-14/h4-11,19,21-22H,1-3H3
InChIKeyVPIPSIGSOGUBKM-UHFFFAOYSA-N
MW377.23 g/mol
LogP1.04
Rot. Bonds6

About [2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid

[2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid (PubChem CID 169371721) has the molecular formula C17H20BNO6S and a molecular weight of 377.23 g/mol. Its IUPAC name is [2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid.

Molecular Properties

Compound Name[2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid
PubChem CID169371721
Molecular FormulaC17H20BNO6S
Molecular Weight377.23 g/mol
Exact Mass377.11
IUPAC Name[2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)OC(C)C)ccc2B(O)O)cc1
InChIInChI=1S/C17H20BNO6S/c1-11(2)25-17(20)13-6-9-15(18(21)22)16(10-13)19-26(23,24)14-7-4-12(3)5-8-14/h4-11,19,21-22H,1-3H3
InChIKeyVPIPSIGSOGUBKM-UHFFFAOYSA-N
XLogP1.04
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dipropan-2-yl 5-[(4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773030
ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 144649558
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
propan-2-yl 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7938904
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068
[2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid
CID 168569004
propan-2-yl 4-[[4-(1-hydroxyethyl)phenyl]sulfonylamino]benzoate
CID 71898733
dipropan-2-yl 5-[(4-propan-2-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773039
tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372622
3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169370314
N,4-dimethyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 19062594

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid?
The IUPAC name of [2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid (CID 169371721) is [2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid.
What is the SMILES notation for [2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid?
The canonical SMILES for [2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)OC(C)C)ccc2B(O)O)cc1.
What is the InChIKey of [2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid?
The InChIKey is VPIPSIGSOGUBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO6S/c1-11(2)25-17(20)13-6-9-15(18(21)22)16(10-13)19-26(23,24)14-7-4-12(3)5-8-14/h4-11,19,21-22H,1-3H3.
What are the key properties of [2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid?
[2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid has a molecular weight of 377.23 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid is sourced from PubChem (CID 169371721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).