5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chlorothiophene-2-carboxylic acid

C25H28ClN3O4S2 — CID 167470744

About 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chlorothiophene-2-carboxylic acid

5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chlorothiophene-2-carboxylic acid (PubChem CID 167470744) has the molecular formula C25H28ClN3O4S2 and a molecular weight of 534.10 g/mol. Its IUPAC name is 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chlorothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chlorothiophene-2-carboxylic acid
• PubChem CID: 167470744
• Molecular Formula: C25H28ClN3O4S2
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.12
• IUPAC Name: 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chlorothiophene-2-carboxylic acid
• SMILES: CC1(C)C[C@@H](Nc2cccc(-c3sc(C(=O)O)cc3Cl)c2)CCN1S(=O)(=O)Cc1cccc(N)c1
• InChI: InChI=1S/C25H28ClN3O4S2/c1-25(2)14-20(9-10-29(25)35(32,33)15-16-5-3-7-18(27)11-16)28-19-8-4-6-17(12-19)23-21(26)13-22(34-23)24(30)31/h3-8,11-13,20,28H,9-10,14-15,27H2,1-2H3,(H,30,31)/t20-/m0/s1
• InChIKey: LSCULXOOGLZWAS-FQEVSTJZSA-N
• XLogP: 5.53
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.10
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chlorothiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chlorothiophene-2-carboxylic acid (CID 167470744) is 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chlorothiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chlorothiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chlorothiophene-2-carboxylic acid is CC1(C)C[C@@H](Nc2cccc(-c3sc(C(=O)O)cc3Cl)c2)CCN1S(=O)(=O)Cc1cccc(N)c1.

What is the InChIKey of 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chlorothiophene-2-carboxylic acid?

The InChIKey is LSCULXOOGLZWAS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28ClN3O4S2/c1-25(2)14-20(9-10-29(25)35(32,33)15-16-5-3-7-18(27)11-16)28-19-8-4-6-17(12-19)23-21(26)13-22(34-23)24(30)31/h3-8,11-13,20,28H,9-10,14-15,27H2,1-2H3,(H,30,31)/t20-/m0/s1.

What are the key properties of 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chlorothiophene-2-carboxylic acid?

5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chlorothiophene-2-carboxylic acid has a molecular weight of 534.10 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 167470744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).