4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide

C26H30N2O4S2 — CID 99957303

IUPAC4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
SMILESCC[C@H](NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C26H30N2O4S2/c1-5-25(19-9-13-22(32-3)14-10-19)27-26(29)20-7-11-21(12-8-20)28(6-2)34(30,31)24-17-15-23(33-4)16-18-24/h7-18,25H,5-6H2,1-4H3,(H,27,29)/t25-/m0/s1
InChIKeyLZQGVAYBGZRFCC-VWLOTQADSA-N
MW498.67 g/mol
LogP5.51
Rot. Bonds10

About 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide

4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide (PubChem CID 99957303) has the molecular formula C26H30N2O4S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide.

Molecular Properties

Compound Name4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
PubChem CID99957303
Molecular FormulaC26H30N2O4S2
Molecular Weight498.67 g/mol
Exact Mass498.16
IUPAC Name4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
SMILESCC[C@H](NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C26H30N2O4S2/c1-5-25(19-9-13-22(32-3)14-10-19)27-26(29)20-7-11-21(12-8-20)28(6-2)34(30,31)24-17-15-23(33-4)16-18-24/h7-18,25H,5-6H2,1-4H3,(H,27,29)/t25-/m0/s1
InChIKeyLZQGVAYBGZRFCC-VWLOTQADSA-N
XLogP5.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 94013014
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 28631973
4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide
CID 28633363
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 94864605
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-propan-2-yloxyphenyl)benzamide
CID 28591644
N-[1-(4-methoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 78625788
N-(2,6-diethylphenyl)-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591623
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591591
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-4-methoxybenzamide
CID 51151516
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 43885576
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 99940708

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide?
The IUPAC name of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide (CID 99957303) is 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide.
What is the SMILES notation for 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide?
The canonical SMILES for 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide is CC[C@H](NC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(SC)cc2)cc1)c1ccc(OC)cc1.
What is the InChIKey of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide?
The InChIKey is LZQGVAYBGZRFCC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N2O4S2/c1-5-25(19-9-13-22(32-3)14-10-19)27-26(29)20-7-11-21(12-8-20)28(6-2)34(30,31)24-17-15-23(33-4)16-18-24/h7-18,25H,5-6H2,1-4H3,(H,27,29)/t25-/m0/s1.
What are the key properties of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide?
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide has a molecular weight of 498.67 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide is sourced from PubChem (CID 99957303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).