3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide

C12H13ClN2O4S — CID 115662693

IUPAC3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide
SMILESC#CCC(C)NS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN2O4S/c1-4-5-8(2)14-20(18,19)10-6-11(13)9(3)12(7-10)15(16)17/h1,6-8,14H,5H2,2-3H3
InChIKeyFURAJSPCMSOFOR-UHFFFAOYSA-N
MW316.77 g/mol
LogP2.25
Rot. Bonds5

About 3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide

3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide (PubChem CID 115662693) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide
PubChem CID115662693
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide
SMILESC#CCC(C)NS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN2O4S/c1-4-5-8(2)14-20(18,19)10-6-11(13)9(3)12(7-10)15(16)17/h1,6-8,14H,5H2,2-3H3
InChIKeyFURAJSPCMSOFOR-UHFFFAOYSA-N
XLogP2.25
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 52.25
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-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 115477839
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981
3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide
CID 61124058
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 8798204
4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide
CID 115662676
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide
CID 86949455
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
CID 86604885
5-chloro-6-oxo-N-pent-4-yn-2-yl-1H-pyridine-3-sulfonamide
CID 113478107
N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 106229038

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide (CID 115662693) is 3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide is C#CCC(C)NS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide?
The InChIKey is FURAJSPCMSOFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c1-4-5-8(2)14-20(18,19)10-6-11(13)9(3)12(7-10)15(16)17/h1,6-8,14H,5H2,2-3H3.
What are the key properties of 3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide?
3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide has a molecular weight of 316.77 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide is sourced from PubChem (CID 115662693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).