2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide

C19H22BrClN2O3S2 — CID 30219983

IUPAC2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C19H22BrClN2O3S2/c1-28(25,26)23(18-9-5-16(20)6-10-18)13-19(24)22-11-2-12-27-14-15-3-7-17(21)8-4-15/h3-10H,2,11-14H2,1H3,(H,22,24)
InChIKeyUPNNWXCNELCCHW-UHFFFAOYSA-N
MW505.89 g/mol
LogP4.31
Rot. Bonds10

About 2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide

2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30219983) has the molecular formula C19H22BrClN2O3S2 and a molecular weight of 505.89 g/mol. Its IUPAC name is 2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID30219983
Molecular FormulaC19H22BrClN2O3S2
Molecular Weight505.89 g/mol
Exact Mass503.99
IUPAC Name2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C19H22BrClN2O3S2/c1-28(25,26)23(18-9-5-16(20)6-10-18)13-19(24)22-11-2-12-27-14-15-3-7-17(21)8-4-15/h3-10H,2,11-14H2,1H3,(H,22,24)
InChIKeyUPNNWXCNELCCHW-UHFFFAOYSA-N
XLogP4.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.89
LogP ≤ 54.31
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

N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897342
4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30301308
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51342685
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51342686
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242436
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide
CID 30225921
2-(4-chloro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30219768
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30245173
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223080
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30263560

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide (CID 30219983) is 2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide is CS(=O)(=O)N(CC(=O)NCCCSCc1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is UPNNWXCNELCCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrClN2O3S2/c1-28(25,26)23(18-9-5-16(20)6-10-18)13-19(24)22-11-2-12-27-14-15-3-7-17(21)8-4-15/h3-10H,2,11-14H2,1H3,(H,22,24).
What are the key properties of 2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 505.89 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30219983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).