N-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide

C21H27N3O4S2 — CID 133210066

IUPACN-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C21H27N3O4S2/c1-5-15(2)22-21(26)18-8-6-7-9-19(18)23-20(25)14-24(3)30(27,28)17-12-10-16(29-4)11-13-17/h6-13,15H,5,14H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyNTGYHQBDSFAJRK-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.20
Rot. Bonds9

About N-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide

N-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide (PubChem CID 133210066) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide
PubChem CID133210066
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C21H27N3O4S2/c1-5-15(2)22-21(26)18-8-6-7-9-19(18)23-20(25)14-24(3)30(27,28)17-12-10-16(29-4)11-13-17/h6-13,15H,5,14H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyNTGYHQBDSFAJRK-UHFFFAOYSA-N
XLogP3.20
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]amino]benzamide
CID 24665455
N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126118603
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1296650
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1317743
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1317744
N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126119056
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 126185703
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 982937
2-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 31471529
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 982939
N-butan-2-yl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2943245
N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126121860

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide?
The IUPAC name of N-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide (CID 133210066) is N-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide?
The canonical SMILES for N-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide is CCC(C)NC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide?
The InChIKey is NTGYHQBDSFAJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-5-15(2)22-21(26)18-8-6-7-9-19(18)23-20(25)14-24(3)30(27,28)17-12-10-16(29-4)11-13-17/h6-13,15H,5,14H2,1-4H3,(H,22,26)(H,23,25).
What are the key properties of N-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide?
N-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide has a molecular weight of 449.60 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetyl]amino]benzamide is sourced from PubChem (CID 133210066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).