N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide

C25H27ClN2O3S2 — CID 30219433

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
SMILESCC(C)c1ccc(N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H27ClN2O3S2/c1-18(2)20-10-14-22(15-11-20)28(33(3,30)31)16-25(29)27-23-6-4-5-7-24(23)32-17-19-8-12-21(26)13-9-19/h4-15,18H,16-17H2,1-3H3,(H,27,29)
InChIKeyMQSLFWUKIWZIDZ-UHFFFAOYSA-N
MW503.09 g/mol
LogP6.16
Rot. Bonds9

About N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide (PubChem CID 30219433) has the molecular formula C25H27ClN2O3S2 and a molecular weight of 503.09 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
PubChem CID30219433
Molecular FormulaC25H27ClN2O3S2
Molecular Weight503.09 g/mol
Exact Mass502.12
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
SMILESCC(C)c1ccc(N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H27ClN2O3S2/c1-18(2)20-10-14-22(15-11-20)28(33(3,30)31)16-25(29)27-23-6-4-5-7-24(23)32-17-19-8-12-21(26)13-9-19/h4-15,18H,16-17H2,1-3H3,(H,27,29)
InChIKeyMQSLFWUKIWZIDZ-UHFFFAOYSA-N
XLogP6.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.09
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 30220188
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221077
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43898384
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 43901121
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43892463
N-(2-methoxyphenyl)-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 113154354
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(2-phenylphenyl)acetamide
CID 126124352
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43893066
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43894578
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 43899050
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-ethylsulfanylphenyl)acetamide
CID 92686139
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43892948

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide (CID 30219433) is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide is CC(C)c1ccc(N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
The InChIKey is MQSLFWUKIWZIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3S2/c1-18(2)20-10-14-22(15-11-20)28(33(3,30)31)16-25(29)27-23-6-4-5-7-24(23)32-17-19-8-12-21(26)13-9-19/h4-15,18H,16-17H2,1-3H3,(H,27,29).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide has a molecular weight of 503.09 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide is sourced from PubChem (CID 30219433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).