(3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate

C23H22N2O5S2 — CID 1322539

IUPAC(3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate
SMILESO=C(Nc1cccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)cs2)c1)c1ccccc1
InChIInChI=1S/C23H22N2O5S2/c26-22(17-8-3-1-4-9-17)24-18-10-7-11-19(14-18)30-23(27)21-15-20(16-31-21)32(28,29)25-12-5-2-6-13-25/h1,3-4,7-11,14-16H,2,5-6,12-13H2,(H,24,26)
InChIKeyYJFZJFAFADYJNX-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.39
Rot. Bonds6

About (3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate

(3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate (PubChem CID 1322539) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is (3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Name(3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate
PubChem CID1322539
Molecular FormulaC23H22N2O5S2
Molecular Weight470.57 g/mol
Exact Mass470.10
IUPAC Name(3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate
SMILESO=C(Nc1cccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)cs2)c1)c1ccccc1
InChIInChI=1S/C23H22N2O5S2/c26-22(17-8-3-1-4-9-17)24-18-10-7-11-19(14-18)30-23(27)21-15-20(16-31-21)32(28,29)25-12-5-2-6-13-25/h1,3-4,7-11,14-16H,2,5-6,12-13H2,(H,24,26)
InChIKeyYJFZJFAFADYJNX-UHFFFAOYSA-N
XLogP4.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-4-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 171989504
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672
3-piperidin-1-ylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 38829121
1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate
CID 6503460
methyl 4-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 27245285
N-pyridin-3-yl-4-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 6503342
N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-3-carboxamide
CID 30275091
N-[3-(benzenesulfonamido)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46474292
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
N-(3-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385815
N-(4-hydroxyphenyl)-4-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 6503247

Frequently Asked Questions

What is the IUPAC name of (3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of (3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate (CID 1322539) is (3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for (3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for (3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate is O=C(Nc1cccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)cs2)c1)c1ccccc1.
What is the InChIKey of (3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The InChIKey is YJFZJFAFADYJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c26-22(17-8-3-1-4-9-17)24-18-10-7-11-19(14-18)30-23(27)21-15-20(16-31-21)32(28,29)25-12-5-2-6-13-25/h1,3-4,7-11,14-16H,2,5-6,12-13H2,(H,24,26).
What are the key properties of (3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate?
(3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 1322539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).