5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide

C12H18N4O4S — CID 62978388

IUPAC5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide
SMILESCN(CCNS(=O)(=O)c1cc(N)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H18N4O4S/c1-15(10-3-4-10)7-6-14-21(19,20)12-8-9(13)2-5-11(12)16(17)18/h2,5,8,10,14H,3-4,6-7,13H2,1H3
InChIKeyLSVQOPRNQUKQTI-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.55
Rot. Bonds7

About 5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide

5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide (PubChem CID 62978388) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide
PubChem CID62978388
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide
SMILESCN(CCNS(=O)(=O)c1cc(N)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H18N4O4S/c1-15(10-3-4-10)7-6-14-21(19,20)12-8-9(13)2-5-11(12)16(17)18/h2,5,8,10,14H,3-4,6-7,13H2,1H3
InChIKeyLSVQOPRNQUKQTI-UHFFFAOYSA-N
XLogP0.55
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluorobenzenesulfonamide
CID 62976254
4-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]benzenesulfonamide
CID 62975510
4-amino-2-chloro-N-[2-[cyclopentyl(methyl)amino]ethyl]benzenesulfonamide
CID 63314929
5-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-nitrothiophene-2-sulfonamide
CID 80741851
5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004393
3-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-methylpyrazole-4-sulfonamide
CID 62976625
5-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzenesulfonamide
CID 62156919
5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide
CID 62156814
5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide
CID 64923648
3-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-ethylbenzenesulfonamide
CID 62977562
2-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methoxybenzenesulfonamide
CID 62975887
5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide
CID 62152733

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide (CID 62978388) is 5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide is CN(CCNS(=O)(=O)c1cc(N)ccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is LSVQOPRNQUKQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-15(10-3-4-10)7-6-14-21(19,20)12-8-9(13)2-5-11(12)16(17)18/h2,5,8,10,14H,3-4,6-7,13H2,1H3.
What are the key properties of 5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide?
5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 314.37 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62978388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).