2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide

C10H15N3O6S2 — CID 64644430

IUPAC2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide
SMILESCC(CS(C)(=O)=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C10H15N3O6S2/c1-7(6-20(2,16)17)12-21(18,19)10-5-8(13(14)15)3-4-9(10)11/h3-5,7,12H,6,11H2,1-2H3
InChIKeyYBYKYZZZVQPPAG-UHFFFAOYSA-N
MW337.38 g/mol
LogP-0.11
Rot. Bonds6

About 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide

2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide (PubChem CID 64644430) has the molecular formula C10H15N3O6S2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide
PubChem CID64644430
Molecular FormulaC10H15N3O6S2
Molecular Weight337.38 g/mol
Exact Mass337.04
IUPAC Name2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide
SMILESCC(CS(C)(=O)=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C10H15N3O6S2/c1-7(6-20(2,16)17)12-21(18,19)10-5-8(13(14)15)3-4-9(10)11/h3-5,7,12H,6,11H2,1-2H3
InChIKeyYBYKYZZZVQPPAG-UHFFFAOYSA-N
XLogP-0.11
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(1-ethoxypropan-2-yl)-5-nitrobenzenesulfonamide
CID 62156801
2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 104829823
2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
CID 64643080
2-amino-N-tert-butyl-5-nitrobenzenesulfonamide
CID 62148445
3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115770384
N-[1-(dimethylamino)propan-2-yl]-2-hydrazinyl-5-nitrobenzenesulfonamide
CID 82939806
N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115477896
2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 62146601
1-(2-amino-5-nitrophenyl)sulfonylethanol
CID 67948143
2-amino-4-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64629578
N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 62092809
2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148380

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide (CID 64644430) is 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide is CC(CS(C)(=O)=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide?
The InChIKey is YBYKYZZZVQPPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O6S2/c1-7(6-20(2,16)17)12-21(18,19)10-5-8(13(14)15)3-4-9(10)11/h3-5,7,12H,6,11H2,1-2H3.
What are the key properties of 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide?
2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide has a molecular weight of 337.38 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 64644430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).