N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide

C14H18N2O4S — CID 106229038

IUPACN-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4S/c1-5-7-12(6-2)15-21(19,20)13-8-10(3)11(4)14(9-13)16(17)18/h2,8-9,12,15H,5,7H2,1,3-4H3
InChIKeyHXJRRBJAODFTLM-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.29
Rot. Bonds6

About N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide

N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 106229038) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide
PubChem CID106229038
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC NameN-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4S/c1-5-7-12(6-2)15-21(19,20)13-8-10(3)11(4)14(9-13)16(17)18/h2,8-9,12,15H,5,7H2,1,3-4H3
InChIKeyHXJRRBJAODFTLM-UHFFFAOYSA-N
XLogP2.29
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 60681266
4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide
CID 106898869
3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide
CID 106223806
3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide
CID 114160419
N-ethoxy-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 60700382
3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide
CID 115662693
3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide
CID 61124058
N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 62667028
3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
CID 62659310
N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 66108645
3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 114616487
N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 61124056

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide (CID 106229038) is N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide is C#CC(CCC)NS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is HXJRRBJAODFTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-5-7-12(6-2)15-21(19,20)13-8-10(3)11(4)14(9-13)16(17)18/h2,8-9,12,15H,5,7H2,1,3-4H3.
What are the key properties of N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide?
N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 106229038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).