N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide

C27H30ClFN2O3S2 — CID 126034297

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2c(F)cccc2Cl)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H30ClFN2O3S2/c1-19(2)21-9-11-22(12-10-21)31(36(33,34)23-13-7-20(3)8-14-23)17-27(32)30-15-16-35-18-24-25(28)5-4-6-26(24)29/h4-14,19H,15-18H2,1-3H3,(H,30,32)
InChIKeyHYIPCKDEKGALAY-UHFFFAOYSA-N
MW549.13 g/mol
LogP6.16
Rot. Bonds11

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide (PubChem CID 126034297) has the molecular formula C27H30ClFN2O3S2 and a molecular weight of 549.13 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
PubChem CID126034297
Molecular FormulaC27H30ClFN2O3S2
Molecular Weight549.13 g/mol
Exact Mass548.14
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2c(F)cccc2Cl)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H30ClFN2O3S2/c1-19(2)21-9-11-22(12-10-21)31(36(33,34)23-13-7-20(3)8-14-23)17-27(32)30-15-16-35-18-24-25(28)5-4-6-26(24)29/h4-14,19H,15-18H2,1-3H3,(H,30,32)
InChIKeyHYIPCKDEKGALAY-UHFFFAOYSA-N
XLogP6.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.13
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126035184
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126035121
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126032027
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126034633
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031312
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126187588
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031772
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 17312899
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 3624288
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126031786
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033153
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126034452

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide (CID 126034297) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2c(F)cccc2Cl)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
The InChIKey is HYIPCKDEKGALAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O3S2/c1-19(2)21-9-11-22(12-10-21)31(36(33,34)23-13-7-20(3)8-14-23)17-27(32)30-15-16-35-18-24-25(28)5-4-6-26(24)29/h4-14,19H,15-18H2,1-3H3,(H,30,32).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide has a molecular weight of 549.13 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide is sourced from PubChem (CID 126034297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).