3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride

C12H16ClNO4S — CID 98463977

IUPAC3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride
SMILESCC(=O)Nc1cc(S(=O)(=O)Cl)ccc1OCC(C)C
InChIInChI=1S/C12H16ClNO4S/c1-8(2)7-18-12-5-4-10(19(13,16)17)6-11(12)14-9(3)15/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyRFYVHCJZMDMFOU-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.61
Rot. Bonds5

About 3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride

3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride (PubChem CID 98463977) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride
PubChem CID98463977
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride
SMILESCC(=O)Nc1cc(S(=O)(=O)Cl)ccc1OCC(C)C
InChIInChI=1S/C12H16ClNO4S/c1-8(2)7-18-12-5-4-10(19(13,16)17)6-11(12)14-9(3)15/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyRFYVHCJZMDMFOU-UHFFFAOYSA-N
XLogP2.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-4-(2-methylpropoxy)benzenesulfonyl chloride
CID 99109853
3-acetamido-4-ethoxybenzenesulfonic acid
CID 82483875
4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride
CID 2758788
4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorobenzenesulfonyl chloride
CID 82917070
N-[2-ethoxy-5-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]acetamide
CID 7368615
N-[2-(2,2-dimethoxyethoxy)-5-fluorophenyl]acetamide
CID 18520564
3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride
CID 83153776
N-[5-[[(2S)-butan-2-yl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 8777670
3-amino-4-(2-methylpropoxy)benzenesulfonic acid
CID 21223116
3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride
CID 53441851
3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride
CID 53441852
4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 60922524

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride?
The IUPAC name of 3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride (CID 98463977) is 3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride is CC(=O)Nc1cc(S(=O)(=O)Cl)ccc1OCC(C)C.
What is the InChIKey of 3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride?
The InChIKey is RFYVHCJZMDMFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-8(2)7-18-12-5-4-10(19(13,16)17)6-11(12)14-9(3)15/h4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride?
3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride has a molecular weight of 305.78 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride is sourced from PubChem (CID 98463977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).