(2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide

C25H27ClN2O4S — CID 28577445

IUPAC(2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C25H27ClN2O4S/c1-5-24(32-21-11-7-16(2)18(4)14-21)25(29)27-19-9-12-22(13-10-19)33(30,31)28-20-8-6-17(3)23(26)15-20/h6-15,24,28H,5H2,1-4H3,(H,27,29)/t24-/m0/s1
InChIKeyABWJTHMVUJJRHD-DEOSSOPVSA-N
MW487.02 g/mol
LogP5.86
Rot. Bonds8

About (2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide

(2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide (PubChem CID 28577445) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is (2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide
PubChem CID28577445
Molecular FormulaC25H27ClN2O4S
Molecular Weight487.02 g/mol
Exact Mass486.14
IUPAC Name(2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C25H27ClN2O4S/c1-5-24(32-21-11-7-16(2)18(4)14-21)25(29)27-19-9-12-22(13-10-19)33(30,31)28-20-8-6-17(3)23(26)15-20/h6-15,24,28H,5H2,1-4H3,(H,27,29)/t24-/m0/s1
InChIKeyABWJTHMVUJJRHD-DEOSSOPVSA-N
XLogP5.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 94015863
N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide
CID 43907240
(2S)-N-(3,4-dichlorophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92678020
(2R)-2-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133224
N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-2-(4-methylphenoxy)butanamide
CID 4950024
(2R)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-(4-methoxyphenoxy)butanamide
CID 26076240
2-(3-chlorophenoxy)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]butanamide
CID 43908669
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-naphthalen-2-yloxybutanamide
CID 46770765
(2R)-2-(3-chlorophenoxy)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]butanamide
CID 92677148
(2S)-2-(3,4-dimethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 99131438
(2S)-N-(3-chloro-4-methylphenyl)-2-naphthalen-2-yloxybutanamide
CID 94016054
(2S)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-2-(3-methoxyphenoxy)butanamide
CID 94015658

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide?
The IUPAC name of (2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide (CID 28577445) is (2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide?
The canonical SMILES for (2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide is CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of (2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide?
The InChIKey is ABWJTHMVUJJRHD-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c1-5-24(32-21-11-7-16(2)18(4)14-21)25(29)27-19-9-12-22(13-10-19)33(30,31)28-20-8-6-17(3)23(26)15-20/h6-15,24,28H,5H2,1-4H3,(H,27,29)/t24-/m0/s1.
What are the key properties of (2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide?
(2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide has a molecular weight of 487.02 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethylphenoxy)butanamide is sourced from PubChem (CID 28577445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).