5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide

C12H17N3O5S — CID 62156814

IUPAC5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide
SMILESCOCCN(C1CC1)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-20-7-6-14(10-3-4-10)21(18,19)12-8-9(13)2-5-11(12)15(16)17/h2,5,8,10H,3-4,6-7,13H2,1H3
InChIKeyCEISFQIFYDKFKT-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.98
Rot. Bonds7

About 5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide

5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide (PubChem CID 62156814) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide
PubChem CID62156814
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide
SMILESCOCCN(C1CC1)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-20-7-6-14(10-3-4-10)21(18,19)12-8-9(13)2-5-11(12)15(16)17/h2,5,8,10H,3-4,6-7,13H2,1H3
InChIKeyCEISFQIFYDKFKT-UHFFFAOYSA-N
XLogP0.98
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
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

5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 81061940
N-cyclopropyl-5-hydrazinyl-2-nitro-N-propylbenzenesulfonamide
CID 60990037
5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide
CID 62159096
5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 62978388
4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 102870273
3-amino-N-cyclopropyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61109405
5-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzenesulfonamide
CID 62156919
N-cyclopropyl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61045049
4-amino-2,6-dibromo-N-cyclopropyl-N-(2-methoxyethyl)benzenesulfonamide
CID 61109769
N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62143932
4-amino-2-chloro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 61113523
4-(aminomethyl)-N-cyclopropyl-N-(2-methoxyethyl)benzenesulfonamide
CID 61451779

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide (CID 62156814) is 5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide is COCCN(C1CC1)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide?
The InChIKey is CEISFQIFYDKFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-20-7-6-14(10-3-4-10)21(18,19)12-8-9(13)2-5-11(12)15(16)17/h2,5,8,10H,3-4,6-7,13H2,1H3.
What are the key properties of 5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide?
5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62156814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).