1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine

C11H15ClN2O4S — CID 81195283

IUPAC1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O4S/c1-2-8(13)6-19(17,18)7-9-10(12)4-3-5-11(9)14(15)16/h3-5,8H,2,6-7,13H2,1H3
InChIKeyZPADPDWCPMHIMO-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.90
Rot. Bonds6

About 1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine

1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine (PubChem CID 81195283) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is 1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
PubChem CID81195283
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O4S/c1-2-8(13)6-19(17,18)7-9-10(12)4-3-5-11(9)14(15)16/h3-5,8H,2,6-7,13H2,1H3
InChIKeyZPADPDWCPMHIMO-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

4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81194325
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
3-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-1-amine
CID 81194712
4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-amine
CID 63745133
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene
CID 63746013
2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline
CID 63747540
1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene
CID 64717747
1-(2-chloro-6-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 63745481
3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one
CID 63747350
2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid
CID 63745830
1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine?
The IUPAC name of 1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine (CID 81195283) is 1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine.
What is the SMILES notation for 1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine?
The canonical SMILES for 1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine is CCC(N)CS(=O)(=O)Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine?
The InChIKey is ZPADPDWCPMHIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-2-8(13)6-19(17,18)7-9-10(12)4-3-5-11(9)14(15)16/h3-5,8H,2,6-7,13H2,1H3.
What are the key properties of 1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine?
1-[(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 1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine is sourced from PubChem (CID 81195283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).