6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid

C16H23N3O6S — CID 119220222

IUPAC6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid
SMILESCC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C16H23N3O6S/c1-11(20)18-12-7-8-14(19-26(2,24)25)13(10-12)16(23)17-9-5-3-4-6-15(21)22/h7-8,10,19H,3-6,9H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)
InChIKeyKUYVGXHMNBKLLR-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.39
Rot. Bonds10

About 6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid

6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid (PubChem CID 119220222) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is 6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid
PubChem CID119220222
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid
SMILESCC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C16H23N3O6S/c1-11(20)18-12-7-8-14(19-26(2,24)25)13(10-12)16(23)17-9-5-3-4-6-15(21)22/h7-8,10,19H,3-6,9H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)
InChIKeyKUYVGXHMNBKLLR-UHFFFAOYSA-N
XLogP1.39
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[[5-fluoro-2-(methanesulfonamido)benzoyl]amino]octanoic acid
CID 120535606
5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide
CID 56579751
5-acetamido-N-(2-amino-2-ethylbutyl)-2-(methanesulfonamido)benzamide;hydrochloride
CID 119643324
6-[(3-acetamidobenzoyl)amino]hexanoic acid
CID 43170043
5-acetamido-2-(methanesulfonamido)-N-(4-phenoxyphenyl)benzamide
CID 56516046
5-acetamido-2-fluoro-N-nonylbenzamide
CID 60568638
6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid
CID 119219761
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]-4-(methanesulfonamido)phenyl]acetamide
CID 56516304
dimethyl 5-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]benzene-1,3-dicarboxylate
CID 56515538
5-acetamido-2-(methanesulfonamido)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 56516205
7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid
CID 119227411
5-acetamido-N-[3-(cyclopropanecarbonylamino)phenyl]-2-(methanesulfonamido)benzamide
CID 56515740

Frequently Asked Questions

What is the IUPAC name of 6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid?
The IUPAC name of 6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid (CID 119220222) is 6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid is CC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NCCCCCC(=O)O)c1.
What is the InChIKey of 6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid?
The InChIKey is KUYVGXHMNBKLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-11(20)18-12-7-8-14(19-26(2,24)25)13(10-12)16(23)17-9-5-3-4-6-15(21)22/h7-8,10,19H,3-6,9H2,1-2H3,(H,17,23)(H,18,20)(H,21,22).
What are the key properties of 6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid?
6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid has a molecular weight of 385.44 g/mol, XLogP of 1.39, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 119220222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).