N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide

C17H18ClFN2O3S2 — CID 2974949

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H18ClFN2O3S2/c1-26(23,24)21-13-7-5-12(6-8-13)17(22)20-9-10-25-11-14-15(18)3-2-4-16(14)19/h2-8,21H,9-11H2,1H3,(H,20,22)
InChIKeyGUJYKLDFHPZWQW-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.51
Rot. Bonds8

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide (PubChem CID 2974949) has the molecular formula C17H18ClFN2O3S2 and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide
PubChem CID2974949
Molecular FormulaC17H18ClFN2O3S2
Molecular Weight416.93 g/mol
Exact Mass416.04
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H18ClFN2O3S2/c1-26(23,24)21-13-7-5-12(6-8-13)17(22)20-9-10-25-11-14-15(18)3-2-4-16(14)19/h2-8,21H,9-11H2,1H3,(H,20,22)
InChIKeyGUJYKLDFHPZWQW-UHFFFAOYSA-N
XLogP3.51
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide (CID 2974949) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide is CS(=O)(=O)Nc1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide?
The InChIKey is GUJYKLDFHPZWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O3S2/c1-26(23,24)21-13-7-5-12(6-8-13)17(22)20-9-10-25-11-14-15(18)3-2-4-16(14)19/h2-8,21H,9-11H2,1H3,(H,20,22).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide has a molecular weight of 416.93 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 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]-4-(methanesulfonamido)benzamide is sourced from PubChem (CID 2974949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).