1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene

C13H19NO4S — CID 140508900

IUPAC1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene
SMILESCCCc1c([N+](=O)[O-])cccc1S(=O)(=O)C(C)CC
InChIInChI=1S/C13H19NO4S/c1-4-7-11-12(14(15)16)8-6-9-13(11)19(17,18)10(3)5-2/h6,8-10H,4-5,7H2,1-3H3
InChIKeyKUJYSCNYZOSVEX-UHFFFAOYSA-N
MW285.36 g/mol
LogP3.12
Rot. Bonds6

About 1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene

1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene (PubChem CID 140508900) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene.

Molecular Properties

Compound Name1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene
PubChem CID140508900
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene
SMILESCCCc1c([N+](=O)[O-])cccc1S(=O)(=O)C(C)CC
InChIInChI=1S/C13H19NO4S/c1-4-7-11-12(14(15)16)8-6-9-13(11)19(17,18)10(3)5-2/h6,8-10H,4-5,7H2,1-3H3
InChIKeyKUJYSCNYZOSVEX-UHFFFAOYSA-N
XLogP3.12
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-nitro-2-propylaniline
CID 70010026
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
4-(2-nitrophenyl)sulfonylpentan-2-one
CID 64705039
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81195283
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide
CID 112706312
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
CID 120664804
6-(2-nitrophenyl)sulfonylhexan-3-amine
CID 106807781

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene?
The IUPAC name of 1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene (CID 140508900) is 1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene.
What is the SMILES notation for 1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene?
The canonical SMILES for 1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene is CCCc1c([N+](=O)[O-])cccc1S(=O)(=O)C(C)CC.
What is the InChIKey of 1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene?
The InChIKey is KUJYSCNYZOSVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-7-11-12(14(15)16)8-6-9-13(11)19(17,18)10(3)5-2/h6,8-10H,4-5,7H2,1-3H3.
What are the key properties of 1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene?
1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene has a molecular weight of 285.36 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene is sourced from PubChem (CID 140508900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).