5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

C26H25BrN2O8S2 — CID 68861476

IUPAC5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)C3CCCN(S(=O)(=O)Cc4ccccc4)C3)c2)c1Br
InChIInChI=1S/C26H25BrN2O8S2/c27-21-22(37-14-20(30)31)24(26(33)34)38-23(21)17-8-4-10-19(12-17)28-25(32)18-9-5-11-29(13-18)39(35,36)15-16-6-2-1-3-7-16/h1-4,6-8,10,12,18H,5,9,11,13-15H2,(H,28,32)(H,30,31)(H,33,34)
InChIKeyOVOYWPGJGRTWNZ-UHFFFAOYSA-N
MW637.53 g/mol
LogP4.52
Rot. Bonds10

About 5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (PubChem CID 68861476) has the molecular formula C26H25BrN2O8S2 and a molecular weight of 637.53 g/mol. Its IUPAC name is 5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
PubChem CID68861476
Molecular FormulaC26H25BrN2O8S2
Molecular Weight637.53 g/mol
Exact Mass636.02
IUPAC Name5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)C3CCCN(S(=O)(=O)Cc4ccccc4)C3)c2)c1Br
InChIInChI=1S/C26H25BrN2O8S2/c27-21-22(37-14-20(30)31)24(26(33)34)38-23(21)17-8-4-10-19(12-17)28-25(32)18-9-5-11-29(13-18)39(35,36)15-16-6-2-1-3-7-16/h1-4,6-8,10,12,18H,5,9,11,13-15H2,(H,28,32)(H,30,31)(H,33,34)
InChIKeyOVOYWPGJGRTWNZ-UHFFFAOYSA-N
XLogP4.52
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.53
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 68835027
(3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide
CID 92641267
4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68834508
4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2,3-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68833413
4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
CID 68836297
4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835559
4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833376
1-benzylsulfonyl-N-(2-bromophenyl)piperidine-3-carboxamide
CID 50808819
5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 68833430
(3S)-N-(3-chlorophenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641906
(3S)-N-(3-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642216
ethyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(2-oxo-2-prop-2-enoxyethoxy)thiophene-2-carboxylate
CID 68832917

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (CID 68861476) is 5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)C3CCCN(S(=O)(=O)Cc4ccccc4)C3)c2)c1Br.
What is the InChIKey of 5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The InChIKey is OVOYWPGJGRTWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O8S2/c27-21-22(37-14-20(30)31)24(26(33)34)38-23(21)17-8-4-10-19(12-17)28-25(32)18-9-5-11-29(13-18)39(35,36)15-16-6-2-1-3-7-16/h1-4,6-8,10,12,18H,5,9,11,13-15H2,(H,28,32)(H,30,31)(H,33,34).
What are the key properties of 5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid has a molecular weight of 637.53 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 68861476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).