3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide

C20H26N2O4S2 — CID 97070859

IUPAC3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N[C@H](C)c2ccc([S@](C)=O)cc2)cc1C
InChIInChI=1S/C20H26N2O4S2/c1-14-5-10-19(13-15(14)2)28(25,26)21-12-11-20(23)22-16(3)17-6-8-18(9-7-17)27(4)24/h5-10,13,16,21H,11-12H2,1-4H3,(H,22,23)/t16-,27+/m1/s1
InChIKeyIHFMQSFSIZTUAJ-JWIGPWBQSA-N
MW422.57 g/mol
LogP2.59
Rot. Bonds8

About 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide

3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide (PubChem CID 97070859) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide
PubChem CID97070859
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Name3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N[C@H](C)c2ccc([S@](C)=O)cc2)cc1C
InChIInChI=1S/C20H26N2O4S2/c1-14-5-10-19(13-15(14)2)28(25,26)21-12-11-20(23)22-16(3)17-6-8-18(9-7-17)27(4)24/h5-10,13,16,21H,11-12H2,1-4H3,(H,22,23)/t16-,27+/m1/s1
InChIKeyIHFMQSFSIZTUAJ-JWIGPWBQSA-N
XLogP2.59
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)propanamide
CID 51159054
3-[(3,4-difluorophenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 24552138
N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 55843868
3-[(4-bromophenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 55433081
3-(benzenesulfonamido)-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 43005594
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]propanamide
CID 46460934
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]propanamide
CID 55893631
3-[(3,4-dimethylphenyl)sulfonylamino]-N-propylpropanamide
CID 32736543
3-[(4-chlorophenyl)sulfonylamino]-N-[(1R)-1-(3,4-difluorophenyl)ethyl]propanamide
CID 25493668
N-[1-(3,4-difluorophenyl)ethyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 24545638
3-[(3-bromophenyl)sulfonylamino]-N-(1-phenylethyl)propanamide
CID 55346369
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide
CID 98768521

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide?
The IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide (CID 97070859) is 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide?
The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide is Cc1ccc(S(=O)(=O)NCCC(=O)N[C@H](C)c2ccc([S@](C)=O)cc2)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide?
The InChIKey is IHFMQSFSIZTUAJ-JWIGPWBQSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-14-5-10-19(13-15(14)2)28(25,26)21-12-11-20(23)22-16(3)17-6-8-18(9-7-17)27(4)24/h5-10,13,16,21H,11-12H2,1-4H3,(H,22,23)/t16-,27+/m1/s1.
What are the key properties of 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide?
3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide has a molecular weight of 422.57 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide is sourced from PubChem (CID 97070859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).