ethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C16H22N2O4S — CID 162367554

IUPACethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2CNCC21CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O4S/c1-3-22-15(19)14-13-8-17-9-16(13,14)10-18-23(20,21)12-6-4-11(2)5-7-12/h4-7,13-14,17-18H,3,8-10H2,1-2H3
InChIKeyPNBFQPODTOEYKI-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.67
Rot. Bonds6

About ethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 162367554) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is ethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID162367554
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Nameethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2CNCC21CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O4S/c1-3-22-15(19)14-13-8-17-9-16(13,14)10-18-23(20,21)12-6-4-11(2)5-7-12/h4-7,13-14,17-18H,3,8-10H2,1-2H3
InChIKeyPNBFQPODTOEYKI-UHFFFAOYSA-N
XLogP0.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-Fluoro-4-methylbenzenesulfonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
CID 91910503
N-Cyclohexyl-2-(3-fluoro-4-methylbenzenesulfonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912683
methyl (2S)-1-[(3R,4R)-4-[(4-methylphenyl)sulfonylamino]piperidin-3-yl]pyrrolidine-2-carboxylate
CID 145952562
N-Cyclohexyl-2-(4-methylbenzenesulfonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912685
2-(4-Ethylbenzenesulfonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
CID 91910507
N-Cyclohexyl-2-(4-ethylbenzenesulfonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912693
(4R)-N-cyclohexyl-2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 99740577
ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 171633674
diethyl (2S)-2-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanedioate
CID 134850975
Ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135034255
methyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate
CID 135070058
ethyl 2-[(5S,6R)-9-(benzenesulfonyl)-1-oxo-2,9-diazaspiro[4.5]decan-6-yl]acetate
CID 139039306

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 162367554) is ethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1C2CNCC21CNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is PNBFQPODTOEYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-3-22-15(19)14-13-8-17-9-16(13,14)10-18-23(20,21)12-6-4-11(2)5-7-12/h4-7,13-14,17-18H,3,8-10H2,1-2H3.
What are the key properties of ethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 162367554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).