7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid

C17H27NO4S — CID 177217721

IUPAC7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CCCCC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C17H27NO4S/c1-13-9-11-14(12-10-13)23(21,22)18-15(17(2,3)4)7-5-6-8-16(19)20/h9-12,15,18H,5-8H2,1-4H3,(H,19,20)
InChIKeyZIXLTGLAXPIISS-UHFFFAOYSA-N
MW341.47 g/mol
LogP3.33
Rot. Bonds8

About 7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid

7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid (PubChem CID 177217721) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is 7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid.

Molecular Properties

Compound Name7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid
PubChem CID177217721
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CCCCC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C17H27NO4S/c1-13-9-11-14(12-10-13)23(21,22)18-15(17(2,3)4)7-5-6-8-16(19)20/h9-12,15,18H,5-8H2,1-4H3,(H,19,20)
InChIKeyZIXLTGLAXPIISS-UHFFFAOYSA-N
XLogP3.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]-
CID 95822
N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
Mmp-2/mmp-9 inhibitor i
CID 10667540
Biphenylsulfonamide carboxylate, 9
CID 24901479
2-[[1,1'-Biphenyl]-4-sulfonamido]-3-methylbutanoic acid
CID 24936382
N-[(3,4-dimethylphenyl)sulfonyl]phenylalanine
CID 4249471
2-{[(4-Methylphenyl)sulfonyl]amino}-2-phenylacetic acid
CID 494565
3-(4-Fluoro-phenyl)-3-(toluene-4-sulfonylamino)-propionic acid
CID 3121000
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
4-(((Phenylsulfonyl)amino)methyl)cyclohexanecarboxylic acid
CID 705737
Alanine, N-benzenesulfonyl-3-phenyl-, DL-
CID 38421
Nsc339916
CID 334514

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid?
The IUPAC name of 7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid (CID 177217721) is 7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid.
What is the SMILES notation for 7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid?
The canonical SMILES for 7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid is Cc1ccc(S(=O)(=O)NC(CCCCC(=O)O)C(C)(C)C)cc1.
What is the InChIKey of 7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid?
The InChIKey is ZIXLTGLAXPIISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-13-9-11-14(12-10-13)23(21,22)18-15(17(2,3)4)7-5-6-8-16(19)20/h9-12,15,18H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid?
7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid has a molecular weight of 341.47 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-6-[(4-methylphenyl)sulfonylamino]octanoic acid is sourced from PubChem (CID 177217721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).