4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid

C25H21BrCl2N2O6S2 — CID 86600643

IUPAC4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid
SMILESO=C=COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cc(Cl)cc(Cl)c4)CC3)c2)c1Br
InChIInChI=1S/C25H21BrCl2N2O6S2/c26-21-22(36-9-8-31)24(25(32)33)37-23(21)16-2-1-3-20(12-16)29-19-4-6-30(7-5-19)38(34,35)14-15-10-17(27)13-18(28)11-15/h1-3,9-13,19,29H,4-7,14H2,(H,32,33)
InChIKeyMJPLWZXHSYQJDO-UHFFFAOYSA-N
MW660.40 g/mol
LogP6.31
Rot. Bonds9

About 4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid

4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid (PubChem CID 86600643) has the molecular formula C25H21BrCl2N2O6S2 and a molecular weight of 660.40 g/mol. Its IUPAC name is 4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid
PubChem CID86600643
Molecular FormulaC25H21BrCl2N2O6S2
Molecular Weight660.40 g/mol
Exact Mass657.94
IUPAC Name4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid
SMILESO=C=COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cc(Cl)cc(Cl)c4)CC3)c2)c1Br
InChIInChI=1S/C25H21BrCl2N2O6S2/c26-21-22(36-9-8-31)24(25(32)33)37-23(21)16-2-1-3-20(12-16)29-19-4-6-30(7-5-19)38(34,35)14-15-10-17(27)13-18(28)11-15/h1-3,9-13,19,29H,4-7,14H2,(H,32,33)
InChIKeyMJPLWZXHSYQJDO-UHFFFAOYSA-N
XLogP6.31
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.40
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid
CID 86600639
4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68834291
4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2,3-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68833413
ethyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(2-oxo-2-prop-2-enoxyethoxy)thiophene-2-carboxylate
CID 68832917
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68838037
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68834869
3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835541
4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835559
propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate
CID 91036296
3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68836012
5-[3-[[1-[(2-acetamidophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68833251
5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid
CID 68835103

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid (CID 86600643) is 4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid is O=C=COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cc(Cl)cc(Cl)c4)CC3)c2)c1Br.
What is the InChIKey of 4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid?
The InChIKey is MJPLWZXHSYQJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrCl2N2O6S2/c26-21-22(36-9-8-31)24(25(32)33)37-23(21)16-2-1-3-20(12-16)29-19-4-6-30(7-5-19)38(34,35)14-15-10-17(27)13-18(28)11-15/h1-3,9-13,19,29H,4-7,14H2,(H,32,33).
What are the key properties of 4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid?
4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid has a molecular weight of 660.40 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(2-oxoethenoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 86600643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).