N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide

C15H10Cl2N2O4S — CID 51031411

IUPACN-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC#Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H10Cl2N2O4S/c16-12-8-7-11(10-13(12)17)4-3-9-18-24(22,23)15-6-2-1-5-14(15)19(20)21/h1-2,5-8,10,18H,9H2
InChIKeyPDTVIIWDTIPJNO-UHFFFAOYSA-N
MW385.23 g/mol
LogP3.23
Rot. Bonds4

About N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide

N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide (PubChem CID 51031411) has the molecular formula C15H10Cl2N2O4S and a molecular weight of 385.23 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide
PubChem CID51031411
Molecular FormulaC15H10Cl2N2O4S
Molecular Weight385.23 g/mol
Exact Mass383.97
IUPAC NameN-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC#Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H10Cl2N2O4S/c16-12-8-7-11(10-13(12)17)4-3-9-18-24(22,23)15-6-2-1-5-14(15)19(20)21/h1-2,5-8,10,18H,9H2
InChIKeyPDTVIIWDTIPJNO-UHFFFAOYSA-N
XLogP3.23
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 53.23
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

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide
CID 90554348
2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553994
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3773427
N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide
CID 90575428
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide
CID 90579524
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide
CID 22207434
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
N-[3-(2-chlorophenyl)prop-2-ynyl]-4-nitrobenzenesulfonamide
CID 90552968
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzenesulfonamide
CID 64787891

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide (CID 51031411) is N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCC#Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide?
The InChIKey is PDTVIIWDTIPJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O4S/c16-12-8-7-11(10-13(12)17)4-3-9-18-24(22,23)15-6-2-1-5-14(15)19(20)21/h1-2,5-8,10,18H,9H2.
What are the key properties of N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide?
N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide has a molecular weight of 385.23 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 51031411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).