4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione

C18H18ClNO4S — CID 174689122

IUPAC4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione
SMILESCc1ccccc1S(=O)(=O)c1ccc(CC(N)C(=O)C(=O)CCl)cc1
InChIInChI=1S/C18H18ClNO4S/c1-12-4-2-3-5-17(12)25(23,24)14-8-6-13(7-9-14)10-15(20)18(22)16(21)11-19/h2-9,15H,10-11,20H2,1H3
InChIKeyQZAUTJCZKJJUJE-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.07
Rot. Bonds7

About 4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione

4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione (PubChem CID 174689122) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is 4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione.

Molecular Properties

Compound Name4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione
PubChem CID174689122
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione
SMILESCc1ccccc1S(=O)(=O)c1ccc(CC(N)C(=O)C(=O)CCl)cc1
InChIInChI=1S/C18H18ClNO4S/c1-12-4-2-3-5-17(12)25(23,24)14-8-6-13(7-9-14)10-15(20)18(22)16(21)11-19/h2-9,15H,10-11,20H2,1H3
InChIKeyQZAUTJCZKJJUJE-UHFFFAOYSA-N
XLogP2.07
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid
CID 152551518
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate
CID 167724205
(2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid
CID 86738996
4-amino-5-phenylpentane-2,3-dione
CID 20504562
(2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 151523268
3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide
CID 175269810
4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate
CID 71750214
(2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid
CID 87790450
(2S)-2-amino-3-[4-(2-methylphenyl)phenyl]propanoic acid;hydrochloride
CID 131883874
2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)
CID 123551906

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione?
The IUPAC name of 4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione (CID 174689122) is 4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione.
What is the SMILES notation for 4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione?
The canonical SMILES for 4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione is Cc1ccccc1S(=O)(=O)c1ccc(CC(N)C(=O)C(=O)CCl)cc1.
What is the InChIKey of 4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione?
The InChIKey is QZAUTJCZKJJUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-12-4-2-3-5-17(12)25(23,24)14-8-6-13(7-9-14)10-15(20)18(22)16(21)11-19/h2-9,15H,10-11,20H2,1H3.
What are the key properties of 4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione?
4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione has a molecular weight of 379.87 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione is sourced from PubChem (CID 174689122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).