2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid

C25H36N2O6S2 — CID 135183823

IUPAC2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCCC(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C25H36N2O6S2/c1-24(2,3)18-9-13-20(14-10-18)34(30,31)26-17-7-8-22(23(28)29)27-35(32,33)21-15-11-19(12-16-21)25(4,5)6/h9-16,22,26-27H,7-8,17H2,1-6H3,(H,28,29)
InChIKeyRETKXRDFSQSTQW-UHFFFAOYSA-N
MW524.71 g/mol
LogP3.77
Rot. Bonds10

About 2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid

2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid (PubChem CID 135183823) has the molecular formula C25H36N2O6S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
PubChem CID135183823
Molecular FormulaC25H36N2O6S2
Molecular Weight524.71 g/mol
Exact Mass524.20
IUPAC Name2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCCC(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C25H36N2O6S2/c1-24(2,3)18-9-13-20(14-10-18)34(30,31)26-17-7-8-22(23(28)29)27-35(32,33)21-15-11-19(12-16-21)25(4,5)6/h9-16,22,26-27H,7-8,17H2,1-6H3,(H,28,29)
InChIKeyRETKXRDFSQSTQW-UHFFFAOYSA-N
XLogP3.77
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-tert-butylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933793
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 93252469
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid
CID 140522092
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid
CID 42255460
(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid
CID 86604364
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
N-[4-[(4-tert-butylphenyl)sulfonylamino]butyl]acetamide
CID 110358631
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid
CID 23288409
4-tert-butyl-N-(3-methylbutyl)benzenesulfonamide
CID 838084
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of 2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid (CID 135183823) is 2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for 2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for 2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid is CC(C)(C)c1ccc(S(=O)(=O)NCCCC(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)cc1.
What is the InChIKey of 2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is RETKXRDFSQSTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O6S2/c1-24(2,3)18-9-13-20(14-10-18)34(30,31)26-17-7-8-22(23(28)29)27-35(32,33)21-15-11-19(12-16-21)25(4,5)6/h9-16,22,26-27H,7-8,17H2,1-6H3,(H,28,29).
What are the key properties of 2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid?
2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 524.71 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 135183823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).