3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid

C19H31NO4S — CID 90083499

IUPAC3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid
SMILESCCCCCc1ccc(S(=O)(=O)NC(CC)(CCC)CC(=O)O)cc1
InChIInChI=1S/C19H31NO4S/c1-4-7-8-9-16-10-12-17(13-11-16)25(23,24)20-19(6-3,14-5-2)15-18(21)22/h10-13,20H,4-9,14-15H2,1-3H3,(H,21,22)
InChIKeyQVNDTPOOMFAUCV-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.12
Rot. Bonds12

About 3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid

3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid (PubChem CID 90083499) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is 3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid
PubChem CID90083499
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Name3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid
SMILESCCCCCc1ccc(S(=O)(=O)NC(CC)(CCC)CC(=O)O)cc1
InChIInChI=1S/C19H31NO4S/c1-4-7-8-9-16-10-12-17(13-11-16)25(23,24)20-19(6-3,14-5-2)15-18(21)22/h10-13,20H,4-9,14-15H2,1-3H3,(H,21,22)
InChIKeyQVNDTPOOMFAUCV-UHFFFAOYSA-N
XLogP4.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.12
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

4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 84556988
4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid
CID 84556982
3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid
CID 58596464
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
calcium bis(4-tritetracontylbenzenesulfonate)
CID 101306618
4-icosylbenzenesulfonate
CID 59513322
4-nonylbenzenesulfonate
CID 15764481
potassium 4-pentylbenzenesulfonate
CID 23687480
N-[4-(benzenesulfonamidocarbamoyl)phenyl]-4-pentylbenzenesulfonamide
CID 10289140
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid?
The IUPAC name of 3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid (CID 90083499) is 3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for 3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for 3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid is CCCCCc1ccc(S(=O)(=O)NC(CC)(CCC)CC(=O)O)cc1.
What is the InChIKey of 3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid?
The InChIKey is QVNDTPOOMFAUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4S/c1-4-7-8-9-16-10-12-17(13-11-16)25(23,24)20-19(6-3,14-5-2)15-18(21)22/h10-13,20H,4-9,14-15H2,1-3H3,(H,21,22).
What are the key properties of 3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid?
3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid has a molecular weight of 369.53 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 90083499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).