2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid

C13H18N2O4S2 — CID 5300994

IUPAC2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid
SMILESO=C(O)CNc1ccc(S(=O)(=O)N2CCCCC2)cc1S
InChIInChI=1S/C13H18N2O4S2/c16-13(17)9-14-11-5-4-10(8-12(11)20)21(18,19)15-6-2-1-3-7-15/h4-5,8,14,20H,1-3,6-7,9H2,(H,16,17)
InChIKeyLCKXURNUBNSHRW-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.65
Rot. Bonds5

About 2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid

2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid (PubChem CID 5300994) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid
PubChem CID5300994
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid
SMILESO=C(O)CNc1ccc(S(=O)(=O)N2CCCCC2)cc1S
InChIInChI=1S/C13H18N2O4S2/c16-13(17)9-14-11-5-4-10(8-12(11)20)21(18,19)15-6-2-1-3-7-15/h4-5,8,14,20H,1-3,6-7,9H2,(H,16,17)
InChIKeyLCKXURNUBNSHRW-UHFFFAOYSA-N
XLogP1.65
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol
CID 18781712
N-methyl-2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-N-phenylacetamide
CID 46797719
N-cyclohexyl-N-ethyl-2-(2-methyl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 55345434
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
2-(2-chloro-4-methylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9099375
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methyl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 3967856
2-[2-(diethylamino)-5-piperidin-1-ylsulfonylanilino]-N-ethylacetamide
CID 17393393
2-(2,3-dimethylanilino)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9080862
2-(2-fluoro-4-methylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9100939
1-morpholin-4-yl-2-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylanilino)ethanone
CID 55346848
N-(4-bromophenyl)-2-(2-methyl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 26438440
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide
CID 17409340

Frequently Asked Questions

What is the IUPAC name of 2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid?
The IUPAC name of 2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid (CID 5300994) is 2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid.
What is the SMILES notation for 2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid?
The canonical SMILES for 2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid is O=C(O)CNc1ccc(S(=O)(=O)N2CCCCC2)cc1S.
What is the InChIKey of 2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid?
The InChIKey is LCKXURNUBNSHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c16-13(17)9-14-11-5-4-10(8-12(11)20)21(18,19)15-6-2-1-3-7-15/h4-5,8,14,20H,1-3,6-7,9H2,(H,16,17).
What are the key properties of 2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid?
2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid has a molecular weight of 330.43 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperidin-1-ylsulfonyl-2-sulfanylanilino)acetic acid is sourced from PubChem (CID 5300994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).