[2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid

C15H20NO5PS2 — CID 127029508

IUPAC[2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid
SMILESCc1ccc(-c2ccc(S(=O)(=O)NC(C(C)C)P(=O)(O)O)cc2)s1
InChIInChI=1S/C15H20NO5PS2/c1-10(2)15(22(17,18)19)16-24(20,21)13-7-5-12(6-8-13)14-9-4-11(3)23-14/h4-10,15-16H,1-3H3,(H2,17,18,19)
InChIKeyVKONUXHCJZOMEM-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.16
Rot. Bonds6

About [2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid

[2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid (PubChem CID 127029508) has the molecular formula C15H20NO5PS2 and a molecular weight of 389.44 g/mol. Its IUPAC name is [2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid.

Molecular Properties

Compound Name[2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid
PubChem CID127029508
Molecular FormulaC15H20NO5PS2
Molecular Weight389.44 g/mol
Exact Mass389.05
IUPAC Name[2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid
SMILESCc1ccc(-c2ccc(S(=O)(=O)NC(C(C)C)P(=O)(O)O)cc2)s1
InChIInChI=1S/C15H20NO5PS2/c1-10(2)15(22(17,18)19)16-24(20,21)13-7-5-12(6-8-13)14-9-4-11(3)23-14/h4-10,15-16H,1-3H3,(H2,17,18,19)
InChIKeyVKONUXHCJZOMEM-UHFFFAOYSA-N
XLogP3.16
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid
CID 6540261
3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid
CID 11223894
4-(5-methylthiophen-2-yl)benzoyl chloride
CID 87404032
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
(2R)-3-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]butanoic acid
CID 42255745
N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide
CID 97070553
(2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid
CID 71412738
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
5-(4-methylphenyl)-N-(5-methylthiophen-2-yl)thiophene-2-sulfonamide
CID 159287719

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid?
The IUPAC name of [2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid (CID 127029508) is [2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid.
What is the SMILES notation for [2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid?
The canonical SMILES for [2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid is Cc1ccc(-c2ccc(S(=O)(=O)NC(C(C)C)P(=O)(O)O)cc2)s1.
What is the InChIKey of [2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid?
The InChIKey is VKONUXHCJZOMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NO5PS2/c1-10(2)15(22(17,18)19)16-24(20,21)13-7-5-12(6-8-13)14-9-4-11(3)23-14/h4-10,15-16H,1-3H3,(H2,17,18,19).
What are the key properties of [2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid?
[2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid has a molecular weight of 389.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[[4-(5-methylthiophen-2-yl)phenyl]sulfonylamino]propyl]phosphonic acid is sourced from PubChem (CID 127029508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).