ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate

C14H20ClNO6S2 — CID 47059378

IUPACethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H20ClNO6S2/c1-4-8-16(10-14(17)22-5-2)24(20,21)13-9-11(23(3,18)19)6-7-12(13)15/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyYCMPIOCRRBQNDQ-UHFFFAOYSA-N
MW397.90 g/mol
LogP1.71
Rot. Bonds8

About ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate

ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate (PubChem CID 47059378) has the molecular formula C14H20ClNO6S2 and a molecular weight of 397.90 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate
PubChem CID47059378
Molecular FormulaC14H20ClNO6S2
Molecular Weight397.90 g/mol
Exact Mass397.04
IUPAC Nameethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H20ClNO6S2/c1-4-8-16(10-14(17)22-5-2)24(20,21)13-9-11(23(3,18)19)6-7-12(13)15/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyYCMPIOCRRBQNDQ-UHFFFAOYSA-N
XLogP1.71
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate
CID 55854831
2-chloro-N,N-diethyl-5-methylsulfonylbenzenesulfonamide
CID 35290992
ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate
CID 55855485
ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
CID 61008684
methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate
CID 55905314
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-ethylamino]acetate
CID 78902028
ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate
CID 65482015
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate
CID 100675052
2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid
CID 43245200
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate?
The IUPAC name of ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate (CID 47059378) is ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate is CCCN(CC(=O)OCC)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate?
The InChIKey is YCMPIOCRRBQNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO6S2/c1-4-8-16(10-14(17)22-5-2)24(20,21)13-9-11(23(3,18)19)6-7-12(13)15/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate?
ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate has a molecular weight of 397.90 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate is sourced from PubChem (CID 47059378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).