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

CID 3679991
CID 3679991
CID 5054323
CID 5054323
CID 44586645
CID 44586645
CID 155167971
CID 155167971
CID 155168039
CID 155168039
CID 155168070
CID 155168070
CID 44586078
CID 44586078
CID 2886188
CID 2886188
CID 3897576
CID 3897576
CID 52237463
CID 52237463
CID 155167950
CID 155167950
CID 155168008
CID 155168008

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).