11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid

C22H31N3O5S2 — CID 108789111

IUPAC11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid
SMILESO=C(O)CCCCCCCCCCNC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C22H31N3O5S2/c26-20(23-15-11-6-4-2-1-3-5-10-14-21(27)28)16-18-17-31-22(24-18)25-32(29,30)19-12-8-7-9-13-19/h7-9,12-13,17H,1-6,10-11,14-16H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyFTLAXIUMVJNPMY-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.20
Rot. Bonds16

About 11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid

11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid (PubChem CID 108789111) has the molecular formula C22H31N3O5S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid.

Molecular Properties

Compound Name11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid
PubChem CID108789111
Molecular FormulaC22H31N3O5S2
Molecular Weight481.64 g/mol
Exact Mass481.17
IUPAC Name11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid
SMILESO=C(O)CCCCCCCCCCNC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C22H31N3O5S2/c26-20(23-15-11-6-4-2-1-3-5-10-14-21(27)28)16-18-17-31-22(24-18)25-32(29,30)19-12-8-7-9-13-19/h7-9,12-13,17H,1-6,10-11,14-16H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyFTLAXIUMVJNPMY-UHFFFAOYSA-N
XLogP4.20
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]butanoic acid
CID 80655396
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 108789115
2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]butanedioic acid
CID 108789088
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide
CID 11223125
ethyl 2-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 108802089
6-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]hexanoic acid
CID 45493291
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
CID 16802205
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108810942
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-(3,4-dichlorophenyl)acetamide
CID 41231527
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-(3-bromophenyl)acetamide
CID 41231504
2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 87546649
5-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 119235347

Frequently Asked Questions

What is the IUPAC name of 11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid?
The IUPAC name of 11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid (CID 108789111) is 11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid.
What is the SMILES notation for 11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid?
The canonical SMILES for 11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid is O=C(O)CCCCCCCCCCNC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid?
The InChIKey is FTLAXIUMVJNPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S2/c26-20(23-15-11-6-4-2-1-3-5-10-14-21(27)28)16-18-17-31-22(24-18)25-32(29,30)19-12-8-7-9-13-19/h7-9,12-13,17H,1-6,10-11,14-16H2,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid?
11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid has a molecular weight of 481.64 g/mol, XLogP of 4.20, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]undecanoic acid is sourced from PubChem (CID 108789111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).