4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride

C13H18ClNO4S — CID 104761583

IUPAC4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride
SMILESCOC(C)(C)CNC(=O)c1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C13H18ClNO4S/c1-9-7-10(20(14,17)18)5-6-11(9)12(16)15-8-13(2,3)19-4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyZFWPBQOPCZOPSI-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.08
Rot. Bonds5

About 4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride

4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride (PubChem CID 104761583) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride
PubChem CID104761583
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride
SMILESCOC(C)(C)CNC(=O)c1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C13H18ClNO4S/c1-9-7-10(20(14,17)18)5-6-11(9)12(16)15-8-13(2,3)19-4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyZFWPBQOPCZOPSI-UHFFFAOYSA-N
XLogP2.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride
CID 104766624
methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899
N-(2-methoxy-2-methylpropyl)-2,4-dimethyl-5-sulfamoylbenzamide
CID 115661128
3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride
CID 116644219
2-hydroxy-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
CID 113245894
4-(2-but-3-enoxyethylcarbamoyl)-3-methylbenzenesulfonyl chloride
CID 106398497
2,4-dihydroxy-N-(2-methoxy-2-methylpropyl)benzamide
CID 103714343
3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 63927112
5-chloro-N-(2-methoxy-2-methylpropyl)-2-methyl-3-sulfamoylbenzamide
CID 104766748
N-(2-methoxy-2-methylpropyl)-2-sulfanylbenzamide
CID 107034954
2-iodo-N-(2-methoxy-2-methylpropyl)-3-methylbenzamide
CID 103708378
N-(2,2-dimethylbutyl)-4-(methoxymethyl)-2-methylbenzamide
CID 70955110

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride?
The IUPAC name of 4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride (CID 104761583) is 4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride is COC(C)(C)CNC(=O)c1ccc(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride?
The InChIKey is ZFWPBQOPCZOPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-9-7-10(20(14,17)18)5-6-11(9)12(16)15-8-13(2,3)19-4/h5-7H,8H2,1-4H3,(H,15,16).
What are the key properties of 4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride?
4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 104761583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).