4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide

C11H16N2O5S2 — CID 115701984

IUPAC4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
SMILESCC(CO)Sc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S2/c1-8(7-14)19-11-5-4-9(6-10(11)13(15)16)20(17,18)12(2)3/h4-6,8,14H,7H2,1-3H3
InChIKeySGCDEBMZBAPVCG-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.32
Rot. Bonds6

About 4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide

4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide (PubChem CID 115701984) has the molecular formula C11H16N2O5S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
PubChem CID115701984
Molecular FormulaC11H16N2O5S2
Molecular Weight320.39 g/mol
Exact Mass320.05
IUPAC Name4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
SMILESCC(CO)Sc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S2/c1-8(7-14)19-11-5-4-9(6-10(11)13(15)16)20(17,18)12(2)3/h4-6,8,14H,7H2,1-3H3
InChIKeySGCDEBMZBAPVCG-UHFFFAOYSA-N
XLogP1.32
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
CID 43235168
4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 63205710
N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide
CID 63198674
5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
CID 66104601
4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide
CID 82901550
3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 54042342
4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 43162671
4-(2-aminoethoxy)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 55065259
N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55343544
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9331949
4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide
CID 43430440
2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 43386228

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide (CID 115701984) is 4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide is CC(CO)Sc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide?
The InChIKey is SGCDEBMZBAPVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S2/c1-8(7-14)19-11-5-4-9(6-10(11)13(15)16)20(17,18)12(2)3/h4-6,8,14H,7H2,1-3H3.
What are the key properties of 4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide?
4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide has a molecular weight of 320.39 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 115701984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).