tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate

C14H20ClNO4S — CID 102670663

IUPACtert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1ccc(CN)cc1Cl
InChIInChI=1S/C14H20ClNO4S/c1-14(2,3)20-13(17)9-21(18,19)8-11-5-4-10(7-16)6-12(11)15/h4-6H,7-9,16H2,1-3H3
InChIKeyKGGKXMWORGTHOM-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.06
Rot. Bonds5

About tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate

tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate (PubChem CID 102670663) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate
PubChem CID102670663
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Nametert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1ccc(CN)cc1Cl
InChIInChI=1S/C14H20ClNO4S/c1-14(2,3)20-13(17)9-21(18,19)8-11-5-4-10(7-16)6-12(11)15/h4-6H,7-9,16H2,1-3H3
InChIKeyKGGKXMWORGTHOM-UHFFFAOYSA-N
XLogP2.06
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate?
The IUPAC name of tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate (CID 102670663) is tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate?
The canonical SMILES for tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate is CC(C)(C)OC(=O)CS(=O)(=O)Cc1ccc(CN)cc1Cl.
What is the InChIKey of tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate?
The InChIKey is KGGKXMWORGTHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-14(2,3)20-13(17)9-21(18,19)8-11-5-4-10(7-16)6-12(11)15/h4-6H,7-9,16H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate?
tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate has a molecular weight of 333.84 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate is sourced from PubChem (CID 102670663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).