N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide

C21H20N2O4S — CID 44631649

IUPACN-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide
SMILESCCCCN(C#CC#Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20N2O4S/c1-3-4-16-22(28(26,27)21-14-8-18(2)9-15-21)17-6-5-7-19-10-12-20(13-11-19)23(24)25/h8-15H,3-4,16H2,1-2H3
InChIKeyJSKBDMHJPVCEFB-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.71
Rot. Bonds6

About N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide

N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide (PubChem CID 44631649) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide
PubChem CID44631649
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide
SMILESCCCCN(C#CC#Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20N2O4S/c1-3-4-16-22(28(26,27)21-14-8-18(2)9-15-21)17-6-5-7-19-10-12-20(13-11-19)23(24)25/h8-15H,3-4,16H2,1-2H3
InChIKeyJSKBDMHJPVCEFB-UHFFFAOYSA-N
XLogP3.71
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', '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

N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide
CID 135069917
N-butyl-N-cyano-4-methylbenzenesulfonamide
CID 135043115
1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
CID 10022348
N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
CID 41066872
ethanol;1-methyl-4-nitrobenzene
CID 91088173
N,N-dibutyl-3-(4-methylphenyl)prop-2-ynamide
CID 134967670
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide
CID 132583760
N-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291
N-ethynyl-4-methyl-N-propylbenzenesulfonamide
CID 12982566
N'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide
CID 67897681

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide?
The IUPAC name of N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide (CID 44631649) is N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide?
The canonical SMILES for N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide is CCCCN(C#CC#Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide?
The InChIKey is JSKBDMHJPVCEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-3-4-16-22(28(26,27)21-14-8-18(2)9-15-21)17-6-5-7-19-10-12-20(13-11-19)23(24)25/h8-15H,3-4,16H2,1-2H3.
What are the key properties of N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide?
N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide is sourced from PubChem (CID 44631649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).