4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine

C11H15ClN2O4S — CID 81194325

IUPAC4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
SMILESCC(N)CCS(=O)(=O)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O4S/c1-8(13)5-6-19(17,18)7-9-10(12)3-2-4-11(9)14(15)16/h2-4,8H,5-7,13H2,1H3
InChIKeyBJPIANDTLUFXJA-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.90
Rot. Bonds6

About 4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine

4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine (PubChem CID 81194325) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is 4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
PubChem CID81194325
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
SMILESCC(N)CCS(=O)(=O)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O4S/c1-8(13)5-6-19(17,18)7-9-10(12)3-2-4-11(9)14(15)16/h2-4,8H,5-7,13H2,1H3
InChIKeyBJPIANDTLUFXJA-UHFFFAOYSA-N
XLogP1.90
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.90
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

1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81195283
3-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-1-amine
CID 81194712
4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine
CID 107311147
4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-amine
CID 63745133
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline
CID 63747540
1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene
CID 64717747
1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630
1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine
CID 63746767
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
1-chloro-2-(3-chlorohexyl)-3-nitrobenzene
CID 63746685

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine?
The IUPAC name of 4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine (CID 81194325) is 4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine.
What is the SMILES notation for 4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine?
The canonical SMILES for 4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine is CC(N)CCS(=O)(=O)Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine?
The InChIKey is BJPIANDTLUFXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-8(13)5-6-19(17,18)7-9-10(12)3-2-4-11(9)14(15)16/h2-4,8H,5-7,13H2,1H3.
What are the key properties of 4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine?
4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine has a molecular weight of 306.77 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine is sourced from PubChem (CID 81194325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).