ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate

C21H27NO5S — CID 70236207

IUPACethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate
SMILESCCOC(=O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC(O)C1
InChIInChI=1S/C21H27NO5S/c1-2-27-21(24)20(17-9-5-6-10-18(23)13-17)22-28(25,26)19-12-11-15-7-3-4-8-16(15)14-19/h3-4,7-8,11-12,14,17-18,20,22-23H,2,5-6,9-10,13H2,1H3/t17?,18?,20-/m1/s1
InChIKeyAGOZEFBSAHQNCO-AFMYVXGZSA-N
MW405.52 g/mol
LogP2.99
Rot. Bonds6

About ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate

ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate (PubChem CID 70236207) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate.

Molecular Properties

Compound Nameethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate
PubChem CID70236207
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Nameethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate
SMILESCCOC(=O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC(O)C1
InChIInChI=1S/C21H27NO5S/c1-2-27-21(24)20(17-9-5-6-10-18(23)13-17)22-28(25,26)19-12-11-15-7-3-4-8-16(15)14-19/h3-4,7-8,11-12,14,17-18,20,22-23H,2,5-6,9-10,13H2,1H3/t17?,18?,20-/m1/s1
InChIKeyAGOZEFBSAHQNCO-AFMYVXGZSA-N
XLogP2.99
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)propanoate
CID 3263184
ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate
CID 91322492
ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
CID 4533317
N-(2-amino-1-cyclopropylethyl)naphthalene-2-sulfonamide
CID 65188771
4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 19082833
2-(naphthalen-2-ylsulfonylamino)butanoate
CID 4110803
(2R)-2-(naphthalen-2-ylsulfonylamino)butanoate
CID 6923633
tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
CID 10347427
diethyl 2-naphthalen-2-ylsulfonylpropanedioate
CID 134066731
ethyl 4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylate
CID 155295839
ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate
CID 10460272
(2R)-N-ethoxy-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 30690800

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate?
The IUPAC name of ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate (CID 70236207) is ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate.
What is the SMILES notation for ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate?
The canonical SMILES for ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate is CCOC(=O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC(O)C1.
What is the InChIKey of ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate?
The InChIKey is AGOZEFBSAHQNCO-AFMYVXGZSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-2-27-21(24)20(17-9-5-6-10-18(23)13-17)22-28(25,26)19-12-11-15-7-3-4-8-16(15)14-19/h3-4,7-8,11-12,14,17-18,20,22-23H,2,5-6,9-10,13H2,1H3/t17?,18?,20-/m1/s1.
What are the key properties of ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate?
ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate has a molecular weight of 405.52 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate is sourced from PubChem (CID 70236207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).