3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide

C12H14N2O4S — CID 78970246

IUPAC3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CCC)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4S/c1-3-8-13(9-4-2)19(17,18)12-7-5-6-11(10-12)14(15)16/h1,5-7,10H,4,8-9H2,2H3
InChIKeyOTCHCJCPRUAESM-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.63
Rot. Bonds6

About 3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide

3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide (PubChem CID 78970246) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide
PubChem CID78970246
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CCC)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4S/c1-3-8-13(9-4-2)19(17,18)12-7-5-6-11(10-12)14(15)16/h1,5-7,10H,4,8-9H2,2H3
InChIKeyOTCHCJCPRUAESM-UHFFFAOYSA-N
XLogP1.63
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
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

methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
CID 61072138
4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide
CID 82843671
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 61010794
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide
CID 107091595
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide
CID 104626174
N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide
CID 82854137
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 78970291
N-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 88612890
3-acetyl-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 78970274

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide (CID 78970246) is 3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide is C#CCN(CCC)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is OTCHCJCPRUAESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-3-8-13(9-4-2)19(17,18)12-7-5-6-11(10-12)14(15)16/h1,5-7,10H,4,8-9H2,2H3.
What are the key properties of 3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide?
3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 282.32 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 78970246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).