3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid

C16H20N2O4S2 — CID 122032147

IUPAC3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid
SMILESCc1cc(S(=O)(=O)NCCNCc2cccc(C(=O)O)c2)c(C)s1
InChIInChI=1S/C16H20N2O4S2/c1-11-8-15(12(2)23-11)24(21,22)18-7-6-17-10-13-4-3-5-14(9-13)16(19)20/h3-5,8-9,17-18H,6-7,10H2,1-2H3,(H,19,20)
InChIKeyNSYIZYHAAPRRMM-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.13
Rot. Bonds8

About 3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid

3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid (PubChem CID 122032147) has the molecular formula C16H20N2O4S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid
PubChem CID122032147
Molecular FormulaC16H20N2O4S2
Molecular Weight368.48 g/mol
Exact Mass368.09
IUPAC Name3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid
SMILESCc1cc(S(=O)(=O)NCCNCc2cccc(C(=O)O)c2)c(C)s1
InChIInChI=1S/C16H20N2O4S2/c1-11-8-15(12(2)23-11)24(21,22)18-7-6-17-10-13-4-3-5-14(9-13)16(19)20/h3-5,8-9,17-18H,6-7,10H2,1-2H3,(H,19,20)
InChIKeyNSYIZYHAAPRRMM-UHFFFAOYSA-N
XLogP2.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-[2-(methylamino)ethyl]thiophene-3-sulfonamide
CID 62658925
3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid
CID 122032063
3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid
CID 104538249
3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 60911333
4-[(3-chlorophenyl)methylsulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63328289
5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid
CID 104682966
3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid
CID 122032385
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethylthiophene-3-sulfonamide
CID 78878041
3-[(2-methoxyethylsulfamoylamino)methyl]benzoic acid
CID 114814467
N-[4-[[(2,5-dimethylthiophen-3-yl)sulfonylamino]methyl]phenyl]acetamide
CID 32684135
3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid
CID 61454207
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid?
The IUPAC name of 3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid (CID 122032147) is 3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid is Cc1cc(S(=O)(=O)NCCNCc2cccc(C(=O)O)c2)c(C)s1.
What is the InChIKey of 3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid?
The InChIKey is NSYIZYHAAPRRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S2/c1-11-8-15(12(2)23-11)24(21,22)18-7-6-17-10-13-4-3-5-14(9-13)16(19)20/h3-5,8-9,17-18H,6-7,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid?
3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid has a molecular weight of 368.48 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid is sourced from PubChem (CID 122032147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).