N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide

C28H18N2O4S — CID 135069917

IUPACN-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#CC#CC#CC#Cc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)cc1
InChIInChI=1S/C28H18N2O4S/c1-24-14-20-28(21-15-24)35(33,34)29(23-26-12-8-6-9-13-26)22-10-5-3-2-4-7-11-25-16-18-27(19-17-25)30(31)32/h6,8-9,12-21H,23H2,1H3
InChIKeyYIVVYSHXSZNKSB-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.11
Rot. Bonds5

About N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide

N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide (PubChem CID 135069917) has the molecular formula C28H18N2O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide
PubChem CID135069917
Molecular FormulaC28H18N2O4S
Molecular Weight478.53 g/mol
Exact Mass478.10
IUPAC NameN-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#CC#CC#CC#Cc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)cc1
InChIInChI=1S/C28H18N2O4S/c1-24-14-20-28(21-15-24)35(33,34)29(23-26-12-8-6-9-13-26)22-10-5-3-2-4-7-11-25-16-18-27(19-17-25)30(31)32/h6,8-9,12-21H,23H2,1H3
InChIKeyYIVVYSHXSZNKSB-UHFFFAOYSA-N
XLogP4.11
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.11
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-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide
CID 44631649
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 101479028
N-benzyl-4-methyl-N-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]benzenesulfonamide
CID 135074869
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 92676605
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 8891186
N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide
CID 102582934
N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide
CID 129127567
N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide
CID 4753151
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide (CID 135069917) is N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C#CC#CC#CC#Cc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide?
The InChIKey is YIVVYSHXSZNKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O4S/c1-24-14-20-28(21-15-24)35(33,34)29(23-26-12-8-6-9-13-26)22-10-5-3-2-4-7-11-25-16-18-27(19-17-25)30(31)32/h6,8-9,12-21H,23H2,1H3.
What are the key properties of N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide?
N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide has a molecular weight of 478.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide is sourced from PubChem (CID 135069917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).