N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C21H27N3O5S2 — CID 43050505

IUPACN-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(S(=O)(=O)NCCNC(=O)C(CCSC)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-29-17-8-10-18(11-9-17)31(27,28)23-14-13-22-21(26)19(12-15-30-2)24-20(25)16-6-4-3-5-7-16/h3-11,19,23H,12-15H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyFTPZXFAIKANVDI-UHFFFAOYSA-N
MW465.60 g/mol
LogP1.64
Rot. Bonds12

About N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 43050505) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID43050505
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC NameN-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(S(=O)(=O)NCCNC(=O)C(CCSC)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-29-17-8-10-18(11-9-17)31(27,28)23-14-13-22-21(26)19(12-15-30-2)24-20(25)16-6-4-3-5-7-16/h3-11,19,23H,12-15H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyFTPZXFAIKANVDI-UHFFFAOYSA-N
XLogP1.64
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
CID 55960223
N-[2-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-2-oxoethyl]benzamide
CID 33430214
4-methoxy-N-[(2R)-1-[(2-methylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9104470
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 40810651
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119496086
N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7304186
N-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 37288622
N-[(2R)-1-(2-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40973294
N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 2650026
N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 7971393

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 43050505) is N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is COc1ccc(S(=O)(=O)NCCNC(=O)C(CCSC)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is FTPZXFAIKANVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-29-17-8-10-18(11-9-17)31(27,28)23-14-13-22-21(26)19(12-15-30-2)24-20(25)16-6-4-3-5-7-16/h3-11,19,23H,12-15H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 465.60 g/mol, XLogP of 1.64, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 43050505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).