3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide

C26H29N3O4S — CID 167990820

IUPAC3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide
SMILESCc1ccc(N(CCC(=O)N(C)Cc2cccc(C(N)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H29N3O4S/c1-19-7-11-23(12-8-19)29(34(32,33)24-13-9-20(2)10-14-24)16-15-25(30)28(3)18-21-5-4-6-22(17-21)26(27)31/h4-14,17H,15-16,18H2,1-3H3,(H2,27,31)
InChIKeyULVVCXPZBUCVOQ-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.65
Rot. Bonds9

About 3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide

3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide (PubChem CID 167990820) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide
PubChem CID167990820
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide
SMILESCc1ccc(N(CCC(=O)N(C)Cc2cccc(C(N)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H29N3O4S/c1-19-7-11-23(12-8-19)29(34(32,33)24-13-9-20(2)10-14-24)16-15-25(30)28(3)18-21-5-4-6-22(17-21)26(27)31/h4-14,17H,15-16,18H2,1-3H3,(H2,27,31)
InChIKeyULVVCXPZBUCVOQ-UHFFFAOYSA-N
XLogP3.65
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
CID 78796839
N-[(3-chlorophenyl)methyl]-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 9440257
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 99956197
3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide
CID 55971742
N-[[3-(methoxymethyl)phenyl]methyl]-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
CID 60555824
N-benzyl-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 1100135
3-[[benzenesulfonyl(benzyl)amino]methyl]benzamide
CID 91589407
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate
CID 10485120
4-acetyl-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360477
N-benzyl-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylanilino]-N-methylacetamide
CID 4787146
N-[(4-chlorophenyl)methyl]-N-methyl-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 46763476

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide?
The IUPAC name of 3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide (CID 167990820) is 3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide is Cc1ccc(N(CCC(=O)N(C)Cc2cccc(C(N)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide?
The InChIKey is ULVVCXPZBUCVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-19-7-11-23(12-8-19)29(34(32,33)24-13-9-20(2)10-14-24)16-15-25(30)28(3)18-21-5-4-6-22(17-21)26(27)31/h4-14,17H,15-16,18H2,1-3H3,(H2,27,31).
What are the key properties of 3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide?
3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide has a molecular weight of 479.60 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide is sourced from PubChem (CID 167990820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).