3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide

C11H15N3O4S — CID 112675324

IUPAC3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CC1CC1)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S/c1-13(7-8-5-6-8)19(17,18)10-4-2-3-9(12)11(10)14(15)16/h2-4,8H,5-7,12H2,1H3
InChIKeyHHQWONOZWDAGPL-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.21
Rot. Bonds5

About 3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide

3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 112675324) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide
PubChem CID112675324
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CC1CC1)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S/c1-13(7-8-5-6-8)19(17,18)10-4-2-3-9(12)11(10)14(15)16/h2-4,8H,5-7,12H2,1H3
InChIKeyHHQWONOZWDAGPL-UHFFFAOYSA-N
XLogP1.21
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(cyclopropylmethyl)-3-hydrazinyl-N-methyl-2-nitrobenzenesulfonamide
CID 115992755
3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide
CID 112675309
3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993546
3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide
CID 112675350
3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675251
3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993611
3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993477
1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 115993616
2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 62145505
3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115993796
3-amino-N,N-bis(cyclopropylmethyl)-2-nitrobenzamide
CID 115549135
3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 115993381

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide (CID 112675324) is 3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide is CN(CC1CC1)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is HHQWONOZWDAGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-13(7-8-5-6-8)19(17,18)10-4-2-3-9(12)11(10)14(15)16/h2-4,8H,5-7,12H2,1H3.
What are the key properties of 3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide?
3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 285.32 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 112675324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).