N-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide

C21H27N3O4S2 — CID 55587299

IUPACN-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide
SMILESCNC(=O)c1cccc(CNC(=O)C(CCSC)NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H27N3O4S2/c1-15-7-9-18(10-8-15)30(27,28)24-19(11-12-29-3)21(26)23-14-16-5-4-6-17(13-16)20(25)22-2/h4-10,13,19,24H,11-12,14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyGIKDLEBKUKEHTQ-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.07
Rot. Bonds10

About N-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide

N-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide (PubChem CID 55587299) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide
PubChem CID55587299
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide
SMILESCNC(=O)c1cccc(CNC(=O)C(CCSC)NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H27N3O4S2/c1-15-7-9-18(10-8-15)30(27,28)24-19(11-12-29-3)21(26)23-14-16-5-4-6-17(13-16)20(25)22-2/h4-10,13,19,24H,11-12,14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyGIKDLEBKUKEHTQ-UHFFFAOYSA-N
XLogP2.07
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]-N-propan-2-ylbenzamide
CID 55618959
N-[1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46651971
2-[(4-chlorophenyl)sulfonylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 24575316
(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 26709302
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]butanamide
CID 46475756
(2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide
CID 94825011
N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46673518
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 55957642
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide
CID 23246044
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
CID 46532913
N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 55455213
N-(3-butoxypropyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46652731

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide?
The IUPAC name of N-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide (CID 55587299) is N-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide.
What is the SMILES notation for N-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide?
The canonical SMILES for N-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide is CNC(=O)c1cccc(CNC(=O)C(CCSC)NS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide?
The InChIKey is GIKDLEBKUKEHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-15-7-9-18(10-8-15)30(27,28)24-19(11-12-29-3)21(26)23-14-16-5-4-6-17(13-16)20(25)22-2/h4-10,13,19,24H,11-12,14H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide?
N-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide has a molecular weight of 449.60 g/mol, XLogP of 2.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide is sourced from PubChem (CID 55587299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).