2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid

C19H26N2O4S2 — CID 46292162

IUPAC2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(NS(=O)(=O)c2cccs2)cc1C(=O)O
InChIInChI=1S/C19H26N2O4S2/c1-13(2)11-21(12-14(3)4)17-8-7-15(10-16(17)19(22)23)20-27(24,25)18-6-5-9-26-18/h5-10,13-14,20H,11-12H2,1-4H3,(H,22,23)
InChIKeyLGRCKLCMAYSTSH-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.37
Rot. Bonds9

About 2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid

2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid (PubChem CID 46292162) has the molecular formula C19H26N2O4S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid
PubChem CID46292162
Molecular FormulaC19H26N2O4S2
Molecular Weight410.56 g/mol
Exact Mass410.13
IUPAC Name2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(NS(=O)(=O)c2cccs2)cc1C(=O)O
InChIInChI=1S/C19H26N2O4S2/c1-13(2)11-21(12-14(3)4)17-8-7-15(10-16(17)19(22)23)20-27(24,25)18-6-5-9-26-18/h5-10,13-14,20H,11-12H2,1-4H3,(H,22,23)
InChIKeyLGRCKLCMAYSTSH-UHFFFAOYSA-N
XLogP4.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46292167
2-carboxy-4-(thiophen-2-ylsulfonylamino)phenolate
CID 54711268
2-methyl-4-(thiophen-2-ylsulfonylamino)benzoic acid
CID 56828335
2-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
CID 50766744
N-(6-methylheptan-2-yl)-4-(thiophen-2-ylsulfonylamino)benzamide
CID 46515976
2-hydroxy-N-pentan-3-yl-4-(thiophen-2-ylsulfonylamino)benzamide
CID 78867915
3-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid
CID 119221285
N-[4-(1-hydroxyethyl)phenyl]thiophene-2-sulfonamide
CID 43416696
N-(1-hydroxypropan-2-yl)-3-(thiophen-2-ylsulfonylamino)benzamide
CID 78896710
5-amino-2-[bis(2-methylpropyl)amino]benzoic acid
CID 61376744
5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid
CID 50766523
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46291585

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid?
The IUPAC name of 2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid (CID 46292162) is 2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid?
The canonical SMILES for 2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid is CC(C)CN(CC(C)C)c1ccc(NS(=O)(=O)c2cccs2)cc1C(=O)O.
What is the InChIKey of 2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid?
The InChIKey is LGRCKLCMAYSTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S2/c1-13(2)11-21(12-14(3)4)17-8-7-15(10-16(17)19(22)23)20-27(24,25)18-6-5-9-26-18/h5-10,13-14,20H,11-12H2,1-4H3,(H,22,23).
What are the key properties of 2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid?
2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid has a molecular weight of 410.56 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 46292162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).