4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide

C26H28N2O6S — CID 73292464

IUPAC4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#Cc2cccc([N+](=O)[O-])c2)CC(=O)C2(C)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C26H28N2O6S/c1-19-10-12-22(13-11-19)35(33,34)27(14-6-8-20-7-5-9-21(15-20)28(31)32)17-24(30)26(4)18-25(2,3)16-23(26)29/h5,7,9-13,15H,14,16-18H2,1-4H3
InChIKeyWYVSEEGLORQROY-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.91
Rot. Bonds7

About 4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide

4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide (PubChem CID 73292464) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide
PubChem CID73292464
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#Cc2cccc([N+](=O)[O-])c2)CC(=O)C2(C)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C26H28N2O6S/c1-19-10-12-22(13-11-19)35(33,34)27(14-6-8-20-7-5-9-21(15-20)28(31)32)17-24(30)26(4)18-25(2,3)16-23(26)29/h5,7,9-13,15H,14,16-18H2,1-4H3
InChIKeyWYVSEEGLORQROY-UHFFFAOYSA-N
XLogP3.91
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

CID 162416867
CID 162416867
N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 71512182
N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide
CID 23238246
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 44517972
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483
N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 162406563
N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 8891186
4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide
CID 43995324
ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate
CID 56588558
2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide
CID 19259510

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide (CID 73292464) is 4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC#Cc2cccc([N+](=O)[O-])c2)CC(=O)C2(C)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide?
The InChIKey is WYVSEEGLORQROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-19-10-12-22(13-11-19)35(33,34)27(14-6-8-20-7-5-9-21(15-20)28(31)32)17-24(30)26(4)18-25(2,3)16-23(26)29/h5,7,9-13,15H,14,16-18H2,1-4H3.
What are the key properties of 4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide?
4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide has a molecular weight of 496.59 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 73292464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).