tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate

C24H32N2O5S2 — CID 54351681

IUPACtert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(CCN1CCOCC1)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C24H32N2O5S2/c1-24(2,3)31-23(27)19-26(14-13-25-15-17-30-18-16-25)33(28,29)22-11-9-21(10-12-22)32-20-7-5-4-6-8-20/h4-12H,13-19H2,1-3H3
InChIKeyUGFIYTHQDBSBHD-UHFFFAOYSA-N
MW492.66 g/mol
LogP3.50
Rot. Bonds9

About tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate

tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate (PubChem CID 54351681) has the molecular formula C24H32N2O5S2 and a molecular weight of 492.66 g/mol. Its IUPAC name is tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate
PubChem CID54351681
Molecular FormulaC24H32N2O5S2
Molecular Weight492.66 g/mol
Exact Mass492.18
IUPAC Nametert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(CCN1CCOCC1)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C24H32N2O5S2/c1-24(2,3)31-23(27)19-26(14-13-25-15-17-30-18-16-25)33(28,29)22-11-9-21(10-12-22)32-20-7-5-4-6-8-20/h4-12H,13-19H2,1-3H3
InChIKeyUGFIYTHQDBSBHD-UHFFFAOYSA-N
XLogP3.50
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid
CID 18703604
N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 20732111
(2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid
CID 57235531
(2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid
CID 70293973
4-tert-butyl-N-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 42695931
(2R)-N-hydroxy-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanamide
CID 15463780
2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-N-benzyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 42773228
N-benzyl-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3612818
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(2-phenylethyl)acetamide
CID 4315085
N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3958361
2-[(4-acetamidophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-benzyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3634835
2-[benzylsulfonyl(2-morpholin-4-ylethyl)amino]-N-hydroxyacetamide
CID 57069387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate (CID 54351681) is tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate is CC(C)(C)OC(=O)CN(CCN1CCOCC1)S(=O)(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate?
The InChIKey is UGFIYTHQDBSBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S2/c1-24(2,3)31-23(27)19-26(14-13-25-15-17-30-18-16-25)33(28,29)22-11-9-21(10-12-22)32-20-7-5-4-6-8-20/h4-12H,13-19H2,1-3H3.
What are the key properties of tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate?
tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate has a molecular weight of 492.66 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 54351681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).