2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide

C23H28N4O6S — CID 55932008

IUPAC2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C(C)C
InChIInChI=1S/C23H28N4O6S/c1-15(2)21(26-22(29)18-9-4-5-10-19(18)33-3)23(30)25-16-7-6-8-17(13-16)34(31,32)27-12-11-24-20(28)14-27/h4-10,13,15,21H,11-12,14H2,1-3H3,(H,24,28)(H,25,30)(H,26,29)
InChIKeyKKIGCJTXCSZHHZ-UHFFFAOYSA-N
MW488.57 g/mol
LogP1.21
Rot. Bonds8

About 2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide

2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide (PubChem CID 55932008) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide
PubChem CID55932008
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC Name2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C(C)C
InChIInChI=1S/C23H28N4O6S/c1-15(2)21(26-22(29)18-9-4-5-10-19(18)33-3)23(30)25-16-7-6-8-17(13-16)34(31,32)27-12-11-24-20(28)14-27/h4-10,13,15,21H,11-12,14H2,1-3H3,(H,24,28)(H,25,30)(H,26,29)
InChIKeyKKIGCJTXCSZHHZ-UHFFFAOYSA-N
XLogP1.21
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide
CID 119283963
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide
CID 119713483
2-methoxy-N-[3-methyl-1-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-1-oxobutan-2-yl]benzamide
CID 55969865
2-methoxy-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759835
4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
CID 43005167
2-(diethylamino)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-phenylacetamide
CID 56540459
2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]benzamide
CID 9034878
2-(2-methoxyethylamino)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]acetamide;hydrochloride
CID 119713498
N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 29195554
N-[1-(3-amino-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide;hydrochloride
CID 119418919

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide?
The IUPAC name of 2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide (CID 55932008) is 2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide?
The canonical SMILES for 2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide is COc1ccccc1C(=O)NC(C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C(C)C.
What is the InChIKey of 2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide?
The InChIKey is KKIGCJTXCSZHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S/c1-15(2)21(26-22(29)18-9-4-5-10-19(18)33-3)23(30)25-16-7-6-8-17(13-16)34(31,32)27-12-11-24-20(28)14-27/h4-10,13,15,21H,11-12,14H2,1-3H3,(H,24,28)(H,25,30)(H,26,29).
What are the key properties of 2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide?
2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide has a molecular weight of 488.57 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide is sourced from PubChem (CID 55932008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).