N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide

C23H28N4O6S — CID 16830440

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H28N4O6S/c1-17-3-6-19(7-4-17)34(30,31)27(23(29)26-11-9-25(2)10-12-26)16-22(28)24-18-5-8-20-21(15-18)33-14-13-32-20/h3-8,15H,9-14,16H2,1-2H3,(H,24,28)
InChIKeyLVZOVAPXOLBDLJ-UHFFFAOYSA-N
MW488.57 g/mol
LogP1.76
Rot. Bonds5

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 16830440) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
PubChem CID16830440
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H28N4O6S/c1-17-3-6-19(7-4-17)34(30,31)27(23(29)26-11-9-25(2)10-12-26)16-22(28)24-18-5-8-20-21(15-18)33-14-13-32-20/h3-8,15H,9-14,16H2,1-2H3,(H,24,28)
InChIKeyLVZOVAPXOLBDLJ-UHFFFAOYSA-N
XLogP1.76
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 16803487
N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 16830438
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 5166921
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropanamide
CID 110343242
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2176046
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 1075732
3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 4789315
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 3163586
N-[2-(diethylamino)ethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 43995243
N-(1,3-benzodioxol-5-yl)-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069698
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 43995476

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (CID 16830440) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is LVZOVAPXOLBDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S/c1-17-3-6-19(7-4-17)34(30,31)27(23(29)26-11-9-25(2)10-12-26)16-22(28)24-18-5-8-20-21(15-18)33-14-13-32-20/h3-8,15H,9-14,16H2,1-2H3,(H,24,28).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 16830440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).