N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide

C21H20N2O6S2 — CID 26545606

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C21H20N2O6S2/c1-14-10-17(23(24)25)12-21(15(14)2)31(26,27)22(13-18-4-3-9-30-18)16-5-6-19-20(11-16)29-8-7-28-19/h3-6,9-12H,7-8,13H2,1-2H3
InChIKeyPGHNKOAJNPECPH-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.44
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 26545606) has the molecular formula C21H20N2O6S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID26545606
Molecular FormulaC21H20N2O6S2
Molecular Weight460.53 g/mol
Exact Mass460.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C21H20N2O6S2/c1-14-10-17(23(24)25)12-21(15(14)2)31(26,27)22(13-18-4-3-9-30-18)16-5-6-19-20(11-16)29-8-7-28-19/h3-6,9-12H,7-8,13H2,1-2H3
InChIKeyPGHNKOAJNPECPH-UHFFFAOYSA-N
XLogP4.44
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 18190644
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylthiophene-2-sulfonamide
CID 100550390
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100528191
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 26943996
N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide
CID 51249162
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 39708976
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 29170449
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 75429808
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 100522840
N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43018805
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 46401987
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 26545606) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is PGHNKOAJNPECPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S2/c1-14-10-17(23(24)25)12-21(15(14)2)31(26,27)22(13-18-4-3-9-30-18)16-5-6-19-20(11-16)29-8-7-28-19/h3-6,9-12H,7-8,13H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 460.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 26545606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).