2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide

C20H25BrN4O5S — CID 11038546

IUPAC2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide
SMILESO=C(CBr)NCCCCCCc1cccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C20H25BrN4O5S/c21-14-20(26)22-13-6-2-1-3-8-16-9-7-10-17(24-16)15-23-31(29,30)19-12-5-4-11-18(19)25(27)28/h4-5,7,9-12,23H,1-3,6,8,13-15H2,(H,22,26)
InChIKeyNTXIBFRLUHRIOZ-UHFFFAOYSA-N
MW513.41 g/mol
LogP3.08
Rot. Bonds13

About 2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide

2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide (PubChem CID 11038546) has the molecular formula C20H25BrN4O5S and a molecular weight of 513.41 g/mol. Its IUPAC name is 2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide
PubChem CID11038546
Molecular FormulaC20H25BrN4O5S
Molecular Weight513.41 g/mol
Exact Mass512.07
IUPAC Name2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide
SMILESO=C(CBr)NCCCCCCc1cccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C20H25BrN4O5S/c21-14-20(26)22-13-6-2-1-3-8-16-9-7-10-17(24-16)15-23-31(29,30)19-12-5-4-11-18(19)25(27)28/h4-5,7,9-12,23H,1-3,6,8,13-15H2,(H,22,26)
InChIKeyNTXIBFRLUHRIOZ-UHFFFAOYSA-N
XLogP3.08
TPSA131.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.41
LogP ≤ 53.08
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'}

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Related Compounds

2-nitro-N-[2-[6-[2-[(2-nitrophenyl)sulfonylamino]ethyl]-2-pyridinyl]ethyl]benzenesulfonamide
CID 22506600
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate
CID 11282551
3-amino-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]propanamide;hydrochloride
CID 119329222
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10497545
N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 33145151
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
N'-hydroxy-2-[(2-nitrophenyl)sulfonylamino]ethanimidamide
CID 135248443
2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897073
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide?
The IUPAC name of 2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide (CID 11038546) is 2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide.
What is the SMILES notation for 2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide?
The canonical SMILES for 2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide is O=C(CBr)NCCCCCCc1cccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide?
The InChIKey is NTXIBFRLUHRIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O5S/c21-14-20(26)22-13-6-2-1-3-8-16-9-7-10-17(24-16)15-23-31(29,30)19-12-5-4-11-18(19)25(27)28/h4-5,7,9-12,23H,1-3,6,8,13-15H2,(H,22,26).
What are the key properties of 2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide?
2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide has a molecular weight of 513.41 g/mol, XLogP of 3.08, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[6-[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]hexyl]acetamide is sourced from PubChem (CID 11038546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).