2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid

C28H35FN2O6S2 — CID 118035460

IUPAC2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC23CC4CC(C2)C(NC(=O)C(C)(C)NS(=O)(=O)c2ccccc2F)C(C4)C3)c1
InChIInChI=1S/C28H35FN2O6S2/c1-17-8-9-23(39(35,36)37)19(10-17)14-28-13-18-11-20(15-28)25(21(12-18)16-28)30-26(32)27(2,3)31-38(33,34)24-7-5-4-6-22(24)29/h4-10,18,20-21,25,31H,11-16H2,1-3H3,(H,30,32)(H,35,36,37)
InChIKeySRMVDUYOVPFDTH-UHFFFAOYSA-N
MW578.73 g/mol
LogP3.99
Rot. Bonds8

About 2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid

2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid (PubChem CID 118035460) has the molecular formula C28H35FN2O6S2 and a molecular weight of 578.73 g/mol. Its IUPAC name is 2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid
PubChem CID118035460
Molecular FormulaC28H35FN2O6S2
Molecular Weight578.73 g/mol
Exact Mass578.19
IUPAC Name2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC23CC4CC(C2)C(NC(=O)C(C)(C)NS(=O)(=O)c2ccccc2F)C(C4)C3)c1
InChIInChI=1S/C28H35FN2O6S2/c1-17-8-9-23(39(35,36)37)19(10-17)14-28-13-18-11-20(15-28)25(21(12-18)16-28)30-26(32)27(2,3)31-38(33,34)24-7-5-4-6-22(24)29/h4-10,18,20-21,25,31H,11-16H2,1-3H3,(H,30,32)(H,35,36,37)
InChIKeySRMVDUYOVPFDTH-UHFFFAOYSA-N
XLogP3.99
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.73
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid (CID 118035460) is 2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CC23CC4CC(C2)C(NC(=O)C(C)(C)NS(=O)(=O)c2ccccc2F)C(C4)C3)c1.
What is the InChIKey of 2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid?
The InChIKey is SRMVDUYOVPFDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O6S2/c1-17-8-9-23(39(35,36)37)19(10-17)14-28-13-18-11-20(15-28)25(21(12-18)16-28)30-26(32)27(2,3)31-38(33,34)24-7-5-4-6-22(24)29/h4-10,18,20-21,25,31H,11-16H2,1-3H3,(H,30,32)(H,35,36,37).
What are the key properties of 2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid?
2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid has a molecular weight of 578.73 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 118035460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).