3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine

C11H15BrN2O4S — CID 81195034

IUPAC3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine
SMILESCC(CCN)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H15BrN2O4S/c1-8(4-5-13)19(17,18)7-9-2-3-10(14(15)16)6-11(9)12/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeySMQLKXDWIQOWGS-UHFFFAOYSA-N
MW351.22 g/mol
LogP2.01
Rot. Bonds6

About 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine

3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine (PubChem CID 81195034) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine.

Molecular Properties

Compound Name3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine
PubChem CID81195034
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Name3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine
SMILESCC(CCN)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H15BrN2O4S/c1-8(4-5-13)19(17,18)7-9-2-3-10(14(15)16)6-11(9)12/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeySMQLKXDWIQOWGS-UHFFFAOYSA-N
XLogP2.01
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine
CID 81187803
2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine
CID 81187283
3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butan-1-amine
CID 107353778
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
1-(2-bromo-4-nitrophenyl)pentan-3-amine
CID 60791388
N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide
CID 75370821
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide
CID 120507435
(2-bromo-5-nitrophenyl)methanamine
CID 59511923
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 54913874

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine?
The IUPAC name of 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine (CID 81195034) is 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine.
What is the SMILES notation for 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine?
The canonical SMILES for 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine is CC(CCN)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine?
The InChIKey is SMQLKXDWIQOWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-8(4-5-13)19(17,18)7-9-2-3-10(14(15)16)6-11(9)12/h2-3,6,8H,4-5,7,13H2,1H3.
What are the key properties of 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine?
3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine has a molecular weight of 351.22 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine is sourced from PubChem (CID 81195034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).