N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

C25H27ClN2O4S2 — CID 133187430

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O4S2/c1-4-23(32-21-15-13-20(14-16-21)28(2)34(3,30)31)25(29)27-22-7-5-6-8-24(22)33-17-18-9-11-19(26)12-10-18/h5-16,23H,4,17H2,1-3H3,(H,27,29)
InChIKeySDCRXKLSHMXWHL-UHFFFAOYSA-N
MW519.09 g/mol
LogP5.82
Rot. Bonds10

About N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (PubChem CID 133187430) has the molecular formula C25H27ClN2O4S2 and a molecular weight of 519.09 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
PubChem CID133187430
Molecular FormulaC25H27ClN2O4S2
Molecular Weight519.09 g/mol
Exact Mass518.11
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O4S2/c1-4-23(32-21-15-13-20(14-16-21)28(2)34(3,30)31)25(29)27-22-7-5-6-8-24(22)33-17-18-9-11-19(26)12-10-18/h5-16,23H,4,17H2,1-3H3,(H,27,29)
InChIKeySDCRXKLSHMXWHL-UHFFFAOYSA-N
XLogP5.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-fluorophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162052
N-(3-chloro-2-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133184207
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-naphthalen-1-ylbutanamide
CID 100641347
N-(4-ethylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133160487
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 30220188
N-(2-methoxyethyl)-2-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide
CID 100748404
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219433
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide
CID 100612839
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133160336
2-(4-ethylphenoxy)-N-[3-[methyl(methylsulfonyl)amino]phenyl]butanamide
CID 132659215
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-propan-2-yloxyphenyl)butanamide
CID 133161996
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100522918

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (CID 133187430) is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is CCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1SCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The InChIKey is SDCRXKLSHMXWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S2/c1-4-23(32-21-15-13-20(14-16-21)28(2)34(3,30)31)25(29)27-22-7-5-6-8-24(22)33-17-18-9-11-19(26)12-10-18/h5-16,23H,4,17H2,1-3H3,(H,27,29).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide has a molecular weight of 519.09 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is sourced from PubChem (CID 133187430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).