6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid

C16H23NO6S — CID 86217743

IUPAC6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCCCCC(=O)O)CCC(=O)O)cc1
InChIInChI=1S/C16H23NO6S/c1-13-6-8-14(9-7-13)24(22,23)17(12-10-16(20)21)11-4-2-3-5-15(18)19/h6-9H,2-5,10-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyBEARMSBHKFRCSX-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.11
Rot. Bonds11

About 6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid

6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid (PubChem CID 86217743) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is 6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
PubChem CID86217743
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCCCCC(=O)O)CCC(=O)O)cc1
InChIInChI=1S/C16H23NO6S/c1-13-6-8-14(9-7-13)24(22,23)17(12-10-16(20)21)11-4-2-3-5-15(18)19/h6-9H,2-5,10-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyBEARMSBHKFRCSX-UHFFFAOYSA-N
XLogP2.11
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
CID 10673655
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
dodecanedioic acid;1,4-xylene
CID 66586315
6-[[4-(dipropylsulfamoyl)benzoyl]-methylamino]hexanoic acid
CID 166922498
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
N-(3-aminopropyl)-4-methyl-N-propylbenzenesulfonamide
CID 43136951
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 25102509

Frequently Asked Questions

What is the IUPAC name of 6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid?
The IUPAC name of 6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid (CID 86217743) is 6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for 6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for 6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CCCCCC(=O)O)CCC(=O)O)cc1.
What is the InChIKey of 6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid?
The InChIKey is BEARMSBHKFRCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-13-6-8-14(9-7-13)24(22,23)17(12-10-16(20)21)11-4-2-3-5-15(18)19/h6-9H,2-5,10-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid?
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid has a molecular weight of 357.43 g/mol, XLogP of 2.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 86217743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).