[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

C21H31ClN2O6S — CID 16521150

IUPAC[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C21H31ClN2O6S/c1-15(2)12-23(13-16(3)4)20(25)14-30-21(26)18-11-17(5-6-19(18)22)31(27,28)24-7-9-29-10-8-24/h5-6,11,15-16H,7-10,12-14H2,1-4H3
InChIKeyMELXOSCOMODEQZ-UHFFFAOYSA-N
MW475.01 g/mol
LogP2.66
Rot. Bonds9

About [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 16521150) has the molecular formula C21H31ClN2O6S and a molecular weight of 475.01 g/mol. Its IUPAC name is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID16521150
Molecular FormulaC21H31ClN2O6S
Molecular Weight475.01 g/mol
Exact Mass474.16
IUPAC Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C21H31ClN2O6S/c1-15(2)12-23(13-16(3)4)20(25)14-30-21(26)18-11-17(5-6-19(18)22)31(27,28)24-7-9-29-10-8-24/h5-6,11,15-16H,7-10,12-14H2,1-4H3
InChIKeyMELXOSCOMODEQZ-UHFFFAOYSA-N
XLogP2.66
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311680
methyl 3-[(2-chloro-5-morpholin-4-ylsulfonylbenzoyl)-(2-methylpropyl)amino]propanoate
CID 55890902
methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521191
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521123
(4-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16578079
(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2367280
2-phenylethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 1081914
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-5-morpholin-4-ylsulfonylbenzamide
CID 55774441
2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2495575
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478788
[2-(diethylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699367

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 16521150) is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is CC(C)CN(CC(C)C)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is MELXOSCOMODEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O6S/c1-15(2)12-23(13-16(3)4)20(25)14-30-21(26)18-11-17(5-6-19(18)22)31(27,28)24-7-9-29-10-8-24/h5-6,11,15-16H,7-10,12-14H2,1-4H3.
What are the key properties of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 475.01 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16521150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).