2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C24H31N3O6S — CID 125058359

IUPAC2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCOc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c1
InChIInChI=1S/C24H31N3O6S/c1-32-19-9-5-8-18(16-19)27(34(2,30)31)14-6-13-23(28)26-22-12-4-3-11-21(22)24(29)25-17-20-10-7-15-33-20/h3-5,8-9,11-12,16,20H,6-7,10,13-15,17H2,1-2H3,(H,25,29)(H,26,28)/t20-/m1/s1
InChIKeyPWCZTXJPDCBQSA-HXUWFJFHSA-N
MW489.59 g/mol
LogP2.79
Rot. Bonds11

About 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 125058359) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID125058359
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCOc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c1
InChIInChI=1S/C24H31N3O6S/c1-32-19-9-5-8-18(16-19)27(34(2,30)31)14-6-13-23(28)26-22-12-4-3-11-21(22)24(29)25-17-20-10-7-15-33-20/h3-5,8-9,11-12,16,20H,6-7,10,13-15,17H2,1-2H3,(H,25,29)(H,26,28)/t20-/m1/s1
InChIKeyPWCZTXJPDCBQSA-HXUWFJFHSA-N
XLogP2.79
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133160858
4-(4-methoxy-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 125052199
4-(3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 40742865
N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenoxybutanoylamino)benzamide
CID 41145376
2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40986070
methyl 4-oxo-4-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 7248308
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26724505
2-[[(2R)-2-(3-methoxyphenoxy)butanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 28577313
2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 42924141
2-[[2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 43900791
2-[3-(3-fluorophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 43059773
N-(3-methoxyphenyl)-2-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzamide;hydrochloride
CID 119680052

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 125058359) is 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is COc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c1.
What is the InChIKey of 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is PWCZTXJPDCBQSA-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-32-19-9-5-8-18(16-19)27(34(2,30)31)14-6-13-23(28)26-22-12-4-3-11-21(22)24(29)25-17-20-10-7-15-33-20/h3-5,8-9,11-12,16,20H,6-7,10,13-15,17H2,1-2H3,(H,25,29)(H,26,28)/t20-/m1/s1.
What are the key properties of 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 489.59 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 125058359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).