3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride

C12H15Cl2NO4S — CID 113470451

IUPAC3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride
SMILESCOCC(C)(C)NC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H15Cl2NO4S/c1-12(2,7-19-3)15-11(16)8-4-9(13)6-10(5-8)20(14,17)18/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyUVLLPTQQZUCUFT-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.42
Rot. Bonds5

About 3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride

3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride (PubChem CID 113470451) has the molecular formula C12H15Cl2NO4S and a molecular weight of 340.23 g/mol. Its IUPAC name is 3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride
PubChem CID113470451
Molecular FormulaC12H15Cl2NO4S
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC Name3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride
SMILESCOCC(C)(C)NC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H15Cl2NO4S/c1-12(2,7-19-3)15-11(16)8-4-9(13)6-10(5-8)20(14,17)18/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyUVLLPTQQZUCUFT-UHFFFAOYSA-N
XLogP2.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 113470453
3-chloro-5-(1-methoxypropan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368353
3-bromo-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368395
3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65370239
3-chloro-4-hydroxy-N-(1-methoxy-2-methylpropan-2-yl)benzamide
CID 113470520
3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65396840
N-(1-methoxy-2-methylpropan-2-yl)-2-methyl-6-oxo-1H-pyridine-4-carboxamide
CID 122569893
N-(1-aminooxy-2-methylpropan-2-yl)-3-chlorobenzamide
CID 39347226
[3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate
CID 54083760
4-amino-2-chloro-N-(1-methoxy-2-methylpropan-2-yl)benzamide
CID 115738829
3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65369014
4-amino-2-chloro-N-(1-methoxy-2-methylpropan-2-yl)benzamide;hydrochloride
CID 119760977

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride (CID 113470451) is 3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride is COCC(C)(C)NC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is UVLLPTQQZUCUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO4S/c1-12(2,7-19-3)15-11(16)8-4-9(13)6-10(5-8)20(14,17)18/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride?
3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 340.23 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 113470451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).