4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide

C19H23N3O6S — CID 9183087

IUPAC4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(N(C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O6S/c1-13(2)20-29(25,26)15-8-9-16(17(10-15)22(23)24)21(3)11-14-12-27-18-6-4-5-7-19(18)28-14/h4-10,13-14,20H,11-12H2,1-3H3/t14-/m0/s1
InChIKeyFCHSFSGGUJEMEA-AWEZNQCLSA-N
MW421.48 g/mol
LogP2.56
Rot. Bonds7

About 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide

4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 9183087) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID9183087
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(N(C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O6S/c1-13(2)20-29(25,26)15-8-9-16(17(10-15)22(23)24)21(3)11-14-12-27-18-6-4-5-7-19(18)28-14/h4-10,13-14,20H,11-12H2,1-3H3/t14-/m0/s1
InChIKeyFCHSFSGGUJEMEA-AWEZNQCLSA-N
XLogP2.56
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine
CID 55532599
4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 133271804
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline
CID 43009208
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 43009595
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide
CID 7776848
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874
4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 56806804
[2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate
CID 9111158
(3R)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8752942
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 51248989
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678537

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 9183087) is 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(N(C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is FCHSFSGGUJEMEA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-13(2)20-29(25,26)15-8-9-16(17(10-15)22(23)24)21(3)11-14-12-27-18-6-4-5-7-19(18)28-14/h4-10,13-14,20H,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 421.48 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 9183087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).