5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide

C12H19N3O4S — CID 62162640

IUPAC5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-3-4-5-8-14-20(18,19)12-9-10(13-2)6-7-11(12)15(16)17/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyGNIZWRAMKVQSCC-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.11
Rot. Bonds8

About 5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide

5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide (PubChem CID 62162640) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide
PubChem CID62162640
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-3-4-5-8-14-20(18,19)12-9-10(13-2)6-7-11(12)15(16)17/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyGNIZWRAMKVQSCC-UHFFFAOYSA-N
XLogP2.11
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(methylamino)-2-nitro-N-propylbenzenesulfonamide
CID 62148432
N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide
CID 62148528
N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62150565
2-amino-5-nitro-N-pentylpyridine-4-sulfonamide
CID 67636553
N-[3-(dimethylamino)propyl]-5-hydrazinyl-2-nitrobenzenesulfonamide
CID 60989360
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-ethyl-5-hydrazinyl-2-nitrobenzenesulfonamide
CID 60988898
4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzenesulfonamide
CID 62150204
5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004393
N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide
CID 62144304

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide?
The IUPAC name of 5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide (CID 62162640) is 5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide.
What is the SMILES notation for 5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide?
The canonical SMILES for 5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide is CCCCCNS(=O)(=O)c1cc(NC)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide?
The InChIKey is GNIZWRAMKVQSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-4-5-8-14-20(18,19)12-9-10(13-2)6-7-11(12)15(16)17/h6-7,9,13-14H,3-5,8H2,1-2H3.
What are the key properties of 5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide?
5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide is sourced from PubChem (CID 62162640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).