N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide

C20H22BrN3O6S2 — CID 101444936

IUPACN-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC#CC(Br)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22BrN3O6S2/c1-16-5-9-19(10-6-16)31(27,28)22-14-3-2-4-17(21)13-15-23-32(29,30)20-11-7-18(8-12-20)24(25)26/h5-12,17,22-23H,3,13-15H2,1H3
InChIKeyTTWLQHWCTLBDRH-UHFFFAOYSA-N
MW544.45 g/mol
LogP2.71
Rot. Bonds10

About N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide

N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide (PubChem CID 101444936) has the molecular formula C20H22BrN3O6S2 and a molecular weight of 544.45 g/mol. Its IUPAC name is N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide
PubChem CID101444936
Molecular FormulaC20H22BrN3O6S2
Molecular Weight544.45 g/mol
Exact Mass543.01
IUPAC NameN-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC#CC(Br)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22BrN3O6S2/c1-16-5-9-19(10-6-16)31(27,28)22-14-3-2-4-17(21)13-15-23-32(29,30)20-11-7-18(8-12-20)24(25)26/h5-12,17,22-23H,3,13-15H2,1H3
InChIKeyTTWLQHWCTLBDRH-UHFFFAOYSA-N
XLogP2.71
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide
CID 100943896
N-(4-bromohexyl)-4-nitrobenzenesulfonamide
CID 162408546
4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide
CID 25139826
N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135062464
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 133329975
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide
CID 121133188
1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea
CID 136777572
4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide
CID 71168481
methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium
CID 10951412
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide (CID 101444936) is N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC#CC(Br)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is TTWLQHWCTLBDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O6S2/c1-16-5-9-19(10-6-16)31(27,28)22-14-3-2-4-17(21)13-15-23-32(29,30)20-11-7-18(8-12-20)24(25)26/h5-12,17,22-23H,3,13-15H2,1H3.
What are the key properties of N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide?
N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 544.45 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101444936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).