N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide

C20H21ClN4O7S — CID 2503371

IUPACN-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H21ClN4O7S/c21-16-3-1-14(25(27)28)11-17(16)22-20(26)13-23-5-7-24(8-6-23)33(29,30)15-2-4-18-19(12-15)32-10-9-31-18/h1-4,11-12H,5-10,13H2,(H,22,26)
InChIKeyFLXGPAMTRHXRGD-UHFFFAOYSA-N
MW496.93 g/mol
LogP1.96
Rot. Bonds6

About N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide

N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide (PubChem CID 2503371) has the molecular formula C20H21ClN4O7S and a molecular weight of 496.93 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide
PubChem CID2503371
Molecular FormulaC20H21ClN4O7S
Molecular Weight496.93 g/mol
Exact Mass496.08
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H21ClN4O7S/c21-16-3-1-14(25(27)28)11-17(16)22-20(26)13-23-5-7-24(8-6-23)33(29,30)15-2-4-18-19(12-15)32-10-9-31-18/h1-4,11-12H,5-10,13H2,(H,22,26)
InChIKeyFLXGPAMTRHXRGD-UHFFFAOYSA-N
XLogP1.96
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide
CID 2482265
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655662
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16593473
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4857549
1-(2-chloroprop-2-enyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 8688901
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 24980260
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 29156941
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 8903917
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8747981
N-(2-chloro-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 2082970
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 5152111

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide (CID 2503371) is N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide is O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide?
The InChIKey is FLXGPAMTRHXRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O7S/c21-16-3-1-14(25(27)28)11-17(16)22-20(26)13-23-5-7-24(8-6-23)33(29,30)15-2-4-18-19(12-15)32-10-9-31-18/h1-4,11-12H,5-10,13H2,(H,22,26).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide?
N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide has a molecular weight of 496.93 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 2503371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).