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

C14H23N3O4S — CID 155168070

IUPAC2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
SMILESCCCCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChIInChI=1S/C14H23N3O4S/c1-4-5-6-7-10-15-13-9-8-12(17(18)19)11-14(13)22(20,21)16(2)3/h8-9,11,15H,4-7,10H2,1-3H3
InChIKeyPBUNXFPSIGSDAC-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.84
Rot. Bonds9

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

2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 155168070) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
PubChem CID155168070
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
SMILESCCCCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChIInChI=1S/C14H23N3O4S/c1-4-5-6-7-10-15-13-9-8-12(17(18)19)11-14(13)22(20,21)16(2)3/h8-9,11,15H,4-7,10H2,1-3H3
InChIKeyPBUNXFPSIGSDAC-UHFFFAOYSA-N
XLogP2.84
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.84
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-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide (CID 155168070) is 2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide is CCCCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is PBUNXFPSIGSDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-4-5-6-7-10-15-13-9-8-12(17(18)19)11-14(13)22(20,21)16(2)3/h8-9,11,15H,4-7,10H2,1-3H3.
What are the key properties of 2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide?
2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 329.42 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 155168070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).