N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide

C10H15BrN4O4S — CID 104576353

IUPACN-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
SMILESCc1c([N+](=O)[O-])cnc(NCCCNS(C)(=O)=O)c1Br
InChIInChI=1S/C10H15BrN4O4S/c1-7-8(15(16)17)6-13-10(9(7)11)12-4-3-5-14-20(2,18)19/h6,14H,3-5H2,1-2H3,(H,12,13)
InChIKeyQFRFEBDEFNKHOA-UHFFFAOYSA-N
MW367.23 g/mol
LogP1.41
Rot. Bonds7

About N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide

N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide (PubChem CID 104576353) has the molecular formula C10H15BrN4O4S and a molecular weight of 367.23 g/mol. Its IUPAC name is N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
PubChem CID104576353
Molecular FormulaC10H15BrN4O4S
Molecular Weight367.23 g/mol
Exact Mass366.00
IUPAC NameN-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
SMILESCc1c([N+](=O)[O-])cnc(NCCCNS(C)(=O)=O)c1Br
InChIInChI=1S/C10H15BrN4O4S/c1-7-8(15(16)17)6-13-10(9(7)11)12-4-3-5-14-20(2,18)19/h6,14H,3-5H2,1-2H3,(H,12,13)
InChIKeyQFRFEBDEFNKHOA-UHFFFAOYSA-N
XLogP1.41
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 104508181
7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 104507404
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
N-[3-[(3-bromo-5-methyl-2-pyridinyl)amino]propyl]methanesulfonamide
CID 102677386
3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 104508079
3-bromo-4-methyl-5-nitro-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 104507908
2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 104507492
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993
3-bromo-4-methyl-5-nitro-N-(2-pyrazol-1-ylethyl)pyridin-2-amine
CID 104507865
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide
CID 104507787

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide (CID 104576353) is N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide is Cc1c([N+](=O)[O-])cnc(NCCCNS(C)(=O)=O)c1Br.
What is the InChIKey of N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide?
The InChIKey is QFRFEBDEFNKHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O4S/c1-7-8(15(16)17)6-13-10(9(7)11)12-4-3-5-14-20(2,18)19/h6,14H,3-5H2,1-2H3,(H,12,13).
What are the key properties of N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide?
N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide has a molecular weight of 367.23 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 104576353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).