N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide

C27H28ClN3O5S2 — CID 43901121

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccccc1SCc1ccc(Cl)cc1)c1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C27H28ClN3O5S2/c1-38(34,35)31(23-12-8-21(9-13-23)27(33)30-14-16-36-17-15-30)18-26(32)29-24-4-2-3-5-25(24)37-19-20-6-10-22(28)11-7-20/h2-13H,14-19H2,1H3,(H,29,32)
InChIKeyCJZSRWVZHDJNMH-UHFFFAOYSA-N
MW574.12 g/mol
LogP4.51
Rot. Bonds9

About N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide (PubChem CID 43901121) has the molecular formula C27H28ClN3O5S2 and a molecular weight of 574.12 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
PubChem CID43901121
Molecular FormulaC27H28ClN3O5S2
Molecular Weight574.12 g/mol
Exact Mass573.12
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccccc1SCc1ccc(Cl)cc1)c1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C27H28ClN3O5S2/c1-38(34,35)31(23-12-8-21(9-13-23)27(33)30-14-16-36-17-15-30)18-26(32)29-24-4-2-3-5-25(24)37-19-20-6-10-22(28)11-7-20/h2-13H,14-19H2,1H3,(H,29,32)
InChIKeyCJZSRWVZHDJNMH-UHFFFAOYSA-N
XLogP4.51
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.12
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219433
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 30220188
N-(3-chloro-2-methylphenyl)-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 30265158
N-(2,3-dichlorophenyl)-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 30271008
N-(2,5-dichlorophenyl)-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 30262278
N-(2-bromophenyl)-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 30261361
N-(4-chloro-2-methylphenyl)-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 30265040
N-(5-chloro-2-methoxyphenyl)-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 30264918
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43898384
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221077
N-methyl-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 30255255
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 6500029

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide (CID 43901121) is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide is CS(=O)(=O)N(CC(=O)Nc1ccccc1SCc1ccc(Cl)cc1)c1ccc(C(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide?
The InChIKey is CJZSRWVZHDJNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5S2/c1-38(34,35)31(23-12-8-21(9-13-23)27(33)30-14-16-36-17-15-30)18-26(32)29-24-4-2-3-5-25(24)37-19-20-6-10-22(28)11-7-20/h2-13H,14-19H2,1H3,(H,29,32).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide has a molecular weight of 574.12 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide is sourced from PubChem (CID 43901121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).