tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate

C19H29ClN2O4S — CID 11200881

IUPACtert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C19H29ClN2O4S/c1-19(2,3)26-18(23)14-21(4)13-15-12-16(8-9-17(15)20)27(24,25)22-10-6-5-7-11-22/h8-9,12H,5-7,10-11,13-14H2,1-4H3
InChIKeyBMIKNDBBDDNLQX-UHFFFAOYSA-N
MW416.97 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate

tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate (PubChem CID 11200881) has the molecular formula C19H29ClN2O4S and a molecular weight of 416.97 g/mol. Its IUPAC name is tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate
PubChem CID11200881
Molecular FormulaC19H29ClN2O4S
Molecular Weight416.97 g/mol
Exact Mass416.15
IUPAC Nametert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C19H29ClN2O4S/c1-19(2,3)26-18(23)14-21(4)13-15-12-16(8-9-17(15)20)27(24,25)22-10-6-5-7-11-22/h8-9,12H,5-7,10-11,13-14H2,1-4H3
InChIKeyBMIKNDBBDDNLQX-UHFFFAOYSA-N
XLogP3.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.97
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid
CID 159880687
tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate
CID 51132196
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 18277877
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818859
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 47084830
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 43000374
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 46668568
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9045319
2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-1-pyridin-4-ylethanone
CID 11774197

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate (CID 11200881) is tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate is CN(CC(=O)OC(C)(C)C)Cc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate?
The InChIKey is BMIKNDBBDDNLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O4S/c1-19(2,3)26-18(23)14-21(4)13-15-12-16(8-9-17(15)20)27(24,25)22-10-6-5-7-11-22/h8-9,12H,5-7,10-11,13-14H2,1-4H3.
What are the key properties of tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate?
tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate has a molecular weight of 416.97 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate is sourced from PubChem (CID 11200881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).