1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide

C32H31Cl2N3O4S3 — CID 44625230

IUPAC1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide
SMILESCS(=O)(=O)NCCSc1ccc(-c2cc(C(=O)N3CCC(C(N)=O)(c4ccccc4)CC3)sc2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C32H31Cl2N3O4S3/c1-44(40,41)36-15-18-42-24-10-7-21(8-11-24)26-20-28(43-29(26)25-12-9-23(33)19-27(25)34)30(38)37-16-13-32(14-17-37,31(35)39)22-5-3-2-4-6-22/h2-12,19-20,36H,13-18H2,1H3,(H2,35,39)
InChIKeyHKXMSVMMHHKSQJ-UHFFFAOYSA-N
MW688.72 g/mol
LogP6.69
Rot. Bonds10

About 1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide

1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 44625230) has the molecular formula C32H31Cl2N3O4S3 and a molecular weight of 688.72 g/mol. Its IUPAC name is 1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide
PubChem CID44625230
Molecular FormulaC32H31Cl2N3O4S3
Molecular Weight688.72 g/mol
Exact Mass687.09
IUPAC Name1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide
SMILESCS(=O)(=O)NCCSc1ccc(-c2cc(C(=O)N3CCC(C(N)=O)(c4ccccc4)CC3)sc2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C32H31Cl2N3O4S3/c1-44(40,41)36-15-18-42-24-10-7-21(8-11-24)26-20-28(43-29(26)25-12-9-23(33)19-27(25)34)30(38)37-16-13-32(14-17-37,31(35)39)22-5-3-2-4-6-22/h2-12,19-20,36H,13-18H2,1H3,(H2,35,39)
InChIKeyHKXMSVMMHHKSQJ-UHFFFAOYSA-N
XLogP6.69
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.72
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide (CID 44625230) is 1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide is CS(=O)(=O)NCCSc1ccc(-c2cc(C(=O)N3CCC(C(N)=O)(c4ccccc4)CC3)sc2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is HKXMSVMMHHKSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N3O4S3/c1-44(40,41)36-15-18-42-24-10-7-21(8-11-24)26-20-28(43-29(26)25-12-9-23(33)19-27(25)34)30(38)37-16-13-32(14-17-37,31(35)39)22-5-3-2-4-6-22/h2-12,19-20,36H,13-18H2,1H3,(H2,35,39).
What are the key properties of 1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 688.72 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dichlorophenyl)-4-[4-[2-(methanesulfonamido)ethylsulfanyl]phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 44625230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).