N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide

C19H28N4O6S — CID 2161120

IUPACN-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H28N4O6S/c1-19(2,3)21-18(25)20-17(24)13-22-6-8-23(9-7-22)30(26,27)14-4-5-15-16(12-14)29-11-10-28-15/h4-5,12H,6-11,13H2,1-3H3,(H2,20,21,24,25)
InChIKeyGGLBBIXHMMIHLB-UHFFFAOYSA-N
MW440.52 g/mol
LogP0.39
Rot. Bonds4

About N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide

N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide (PubChem CID 2161120) has the molecular formula C19H28N4O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide
PubChem CID2161120
Molecular FormulaC19H28N4O6S
Molecular Weight440.52 g/mol
Exact Mass440.17
IUPAC NameN-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H28N4O6S/c1-19(2,3)21-18(25)20-17(24)13-22-6-8-23(9-7-22)30(26,27)14-4-5-15-16(12-14)29-11-10-28-15/h4-5,12H,6-11,13H2,1-3H3,(H2,20,21,24,25)
InChIKeyGGLBBIXHMMIHLB-UHFFFAOYSA-N
XLogP0.39
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(tert-butylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2698072
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8747981
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16593473
1-(2-chloroprop-2-enyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 8688901
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 119135082
N-(5-chloro-2-methoxyphenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide
CID 2482265
N-(tert-butylcarbamoyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2655830
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide
CID 9126852
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 5152111
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 15994622
N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide
CID 2503371
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9349018

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide (CID 2161120) is N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide is CC(C)(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide?
The InChIKey is GGLBBIXHMMIHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6S/c1-19(2,3)21-18(25)20-17(24)13-22-6-8-23(9-7-22)30(26,27)14-4-5-15-16(12-14)29-11-10-28-15/h4-5,12H,6-11,13H2,1-3H3,(H2,20,21,24,25).
What are the key properties of N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide?
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide has a molecular weight of 440.52 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 2161120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).