N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide

C21H28N2O5S2 — CID 46673518

IUPACN-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCOc1ccc(CNC(=O)C(CCSC)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C21H28N2O5S2/c1-15-5-9-18(10-6-15)30(25,26)23-19(11-12-29-4)21(24)22-14-16-7-8-17(27-2)13-20(16)28-3/h5-10,13,19,23H,11-12,14H2,1-4H3,(H,22,24)
InChIKeyQPMBBBWSYLCLRV-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.73
Rot. Bonds11

About N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide

N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 46673518) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID46673518
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCOc1ccc(CNC(=O)C(CCSC)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C21H28N2O5S2/c1-15-5-9-18(10-6-15)30(25,26)23-19(11-12-29-4)21(24)22-14-16-7-8-17(27-2)13-20(16)28-3/h5-10,13,19,23H,11-12,14H2,1-4H3,(H,22,24)
InChIKeyQPMBBBWSYLCLRV-UHFFFAOYSA-N
XLogP2.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 46541023
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404775
N-(3-butoxypropyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46652731
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 55957642
N-methyl-4-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]-N-propan-2-ylbenzamide
CID 55618959
2-[(4-chlorophenyl)sulfonylamino]-N-[2-(4-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24551133
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
N-methyl-3-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzamide
CID 55587299
2-(benzenesulfonamido)-N-[2-(2-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 55343823
(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337835
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]butanamide
CID 46475756
N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
CID 55960223

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (CID 46673518) is N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is COc1ccc(CNC(=O)C(CCSC)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is QPMBBBWSYLCLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-15-5-9-18(10-6-15)30(25,26)23-19(11-12-29-4)21(24)22-14-16-7-8-17(27-2)13-20(16)28-3/h5-10,13,19,23H,11-12,14H2,1-4H3,(H,22,24).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 452.60 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 46673518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).