4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide

C21H26N2O6S3 — CID 133165611

IUPAC4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCOCC1
InChIInChI=1S/C21H26N2O6S3/c1-15(16-4-6-17(7-5-16)31(3,25)26)22-32(27,28)18-8-9-20(30-2)19(14-18)21(24)23-10-12-29-13-11-23/h4-9,14-15,22H,10-13H2,1-3H3
InChIKeyWZCWNEDWOSTJAC-UHFFFAOYSA-N
MW498.65 g/mol
LogP2.32
Rot. Bonds7

About 4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide

4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide (PubChem CID 133165611) has the molecular formula C21H26N2O6S3 and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
PubChem CID133165611
Molecular FormulaC21H26N2O6S3
Molecular Weight498.65 g/mol
Exact Mass498.10
IUPAC Name4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCOCC1
InChIInChI=1S/C21H26N2O6S3/c1-15(16-4-6-17(7-5-16)31(3,25)26)22-32(27,28)18-8-9-20(30-2)19(14-18)21(24)23-10-12-29-13-11-23/h4-9,14-15,22H,10-13H2,1-3H3
InChIKeyWZCWNEDWOSTJAC-UHFFFAOYSA-N
XLogP2.32
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methylbutan-2-yl)-4-methylsulfanyl-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 133249991
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133230388
N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133160792
4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 28633946
4-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 99130763
N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 100568152
3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133220125
3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133220124
4-methoxy-N-(2-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 17200545
4-methylsulfanyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
CID 95397526
4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 92677584
3-(azepane-1-carbonyl)-4-methoxy-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 46771236

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide?
The IUPAC name of 4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide (CID 133165611) is 4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide.
What is the SMILES notation for 4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide?
The canonical SMILES for 4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide is CSc1ccc(S(=O)(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCOCC1.
What is the InChIKey of 4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide?
The InChIKey is WZCWNEDWOSTJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S3/c1-15(16-4-6-17(7-5-16)31(3,25)26)22-32(27,28)18-8-9-20(30-2)19(14-18)21(24)23-10-12-29-13-11-23/h4-9,14-15,22H,10-13H2,1-3H3.
What are the key properties of 4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide?
4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide has a molecular weight of 498.65 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide is sourced from PubChem (CID 133165611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).