2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide

C12H19N3O4S — CID 155168008

IUPAC2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
SMILESCCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChIInChI=1S/C12H19N3O4S/c1-4-5-8-13-11-7-6-10(15(16)17)9-12(11)20(18,19)14(2)3/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyIHJCCCAGJWBNSA-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.06
Rot. Bonds7

About 2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide

2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 155168008) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
PubChem CID155168008
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
SMILESCCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChIInChI=1S/C12H19N3O4S/c1-4-5-8-13-11-7-6-10(15(16)17)9-12(11)20(18,19)14(2)3/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyIHJCCCAGJWBNSA-UHFFFAOYSA-N
XLogP2.06
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide (CID 155168008) is 2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide is CCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is IHJCCCAGJWBNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-4-5-8-13-11-7-6-10(15(16)17)9-12(11)20(18,19)14(2)3/h6-7,9,13H,4-5,8H2,1-3H3.
What are the key properties of 2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide?
2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 155168008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).