N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide

C20H23N3O7S2 — CID 4845163

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide
SMILESCC(C)CSc1ccc(S(=O)(=O)NCC(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O7S2/c1-13(2)11-31-19-6-4-15(8-16(19)23(25)26)32(27,28)22-10-20(24)21-9-14-3-5-17-18(7-14)30-12-29-17/h3-8,13,22H,9-12H2,1-2H3,(H,21,24)
InChIKeyLWXKBKKDQCIXHE-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.67
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide (PubChem CID 4845163) has the molecular formula C20H23N3O7S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide
PubChem CID4845163
Molecular FormulaC20H23N3O7S2
Molecular Weight481.55 g/mol
Exact Mass481.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide
SMILESCC(C)CSc1ccc(S(=O)(=O)NCC(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O7S2/c1-13(2)11-31-19-6-4-15(8-16(19)23(25)26)32(27,28)22-10-20(24)21-9-14-3-5-17-18(7-14)30-12-29-17/h3-8,13,22H,9-12H2,1-2H3,(H,21,24)
InChIKeyLWXKBKKDQCIXHE-UHFFFAOYSA-N
XLogP2.67
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
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

2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide
CID 9442203
2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate
CID 7063526
N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide
CID 112992858
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 20856565
N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 57404654
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(4-methylphenyl)methyl]acetamide
CID 112992292
4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 4842075
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 41349310
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-[(2-methylphenyl)methyl]acetamide
CID 112992128
N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide
CID 9011238
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 16959340

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide (CID 4845163) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide is CC(C)CSc1ccc(S(=O)(=O)NCC(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide?
The InChIKey is LWXKBKKDQCIXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S2/c1-13(2)11-31-19-6-4-15(8-16(19)23(25)26)32(27,28)22-10-20(24)21-9-14-3-5-17-18(7-14)30-12-29-17/h3-8,13,22H,9-12H2,1-2H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide has a molecular weight of 481.55 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide is sourced from PubChem (CID 4845163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).