3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide

C10H13N3O4S — CID 112675309

IUPAC3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(C1CC1)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4S/c1-12(7-5-6-7)18(16,17)9-4-2-3-8(11)10(9)13(14)15/h2-4,7H,5-6,11H2,1H3
InChIKeyCVAFAQZLRFOESR-UHFFFAOYSA-N
MW271.30 g/mol
LogP0.96
Rot. Bonds4

About 3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide

3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 112675309) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide
PubChem CID112675309
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(C1CC1)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4S/c1-12(7-5-6-7)18(16,17)9-4-2-3-8(11)10(9)13(14)15/h2-4,7H,5-6,11H2,1H3
InChIKeyCVAFAQZLRFOESR-UHFFFAOYSA-N
XLogP0.96
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.96
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

3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675324
3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993546
1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 115993616
3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide
CID 112675350
2-amino-N-cyclopentyl-N-methylbenzenesulfonamide
CID 43266885
3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675251
3-amino-2-nitrobenzenesulfonic acid
CID 22146051
potassium 3-amino-2-nitrobenzenesulfonate
CID 101305376
sodium 3-amino-2-nitrobenzenesulfonate
CID 101305367
3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115993796
3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993611
2-cyano-N-cyclopropyl-N-methylbenzenesulfonamide
CID 43247485

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide (CID 112675309) is 3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide is CN(C1CC1)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is CVAFAQZLRFOESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-12(7-5-6-7)18(16,17)9-4-2-3-8(11)10(9)13(14)15/h2-4,7H,5-6,11H2,1H3.
What are the key properties of 3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide?
3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 271.30 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 112675309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).