6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid

C15H21NO5S — CID 119219761

IUPAC6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H21NO5S/c1-11-7-8-12(22(2,20)21)10-13(11)15(19)16-9-5-3-4-6-14(17)18/h7-8,10H,3-6,9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyCWWGPHQFZCVOQL-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.77
Rot. Bonds8

About 6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid

6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid (PubChem CID 119219761) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid
PubChem CID119219761
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H21NO5S/c1-11-7-8-12(22(2,20)21)10-13(11)15(19)16-9-5-3-4-6-14(17)18/h7-8,10H,3-6,9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyCWWGPHQFZCVOQL-UHFFFAOYSA-N
XLogP1.77
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.77
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-methyl-N-[3-(methylamino)propyl]-5-methylsulfonylbenzamide;hydrochloride
CID 119432199
7-[(5-fluoro-2-methylbenzoyl)amino]heptanoic acid
CID 62034426
2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide
CID 78779008
5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308128
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093
(2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
CID 107834458
5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 62033959
2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55931172
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 103800664
2-methyl-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 55342252
N-[(2S)-2-hydroxypropyl]-2-methyl-5-methylsulfonylbenzamide
CID 83029859
2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid
CID 65217875

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid?
The IUPAC name of 6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid (CID 119219761) is 6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid is Cc1ccc(S(C)(=O)=O)cc1C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid?
The InChIKey is CWWGPHQFZCVOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-11-7-8-12(22(2,20)21)10-13(11)15(19)16-9-5-3-4-6-14(17)18/h7-8,10H,3-6,9H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid?
6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid has a molecular weight of 327.40 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 119219761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).