(3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C22H22ClNO5S2 — CID 24529793

IUPAC(3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1sc2ccccc2c1Cl
InChIInChI=1S/C22H22ClNO5S2/c23-22-18-3-1-2-4-19(18)30-20(22)15-29-21(25)10-7-16-5-8-17(9-6-16)31(26,27)24-11-13-28-14-12-24/h1-6,8-9H,7,10-15H2
InChIKeyRXUZJIKQSBSDCD-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.25
Rot. Bonds7

About (3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

(3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 24529793) has the molecular formula C22H22ClNO5S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID24529793
Molecular FormulaC22H22ClNO5S2
Molecular Weight480.01 g/mol
Exact Mass479.06
IUPAC Name(3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1sc2ccccc2c1Cl
InChIInChI=1S/C22H22ClNO5S2/c23-22-18-3-1-2-4-19(18)30-20(22)15-29-21(25)10-7-16-5-8-17(9-6-16)31(26,27)24-11-13-28-14-12-24/h1-6,8-9H,7,10-15H2
InChIKeyRXUZJIKQSBSDCD-UHFFFAOYSA-N
XLogP4.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 7824832
(2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 8761548
(2-chloroquinolin-3-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 29352401
2-oxopropyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 55316342
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 7824841
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 43875203
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 55316309
(2-bromo-4-chlorophenyl) 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 26664818
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4-phenylbutanamide
CID 55704601
N-(2-aminophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 119422735
N-(3-chloro-2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 26309208
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2087430

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 24529793) is (3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1sc2ccccc2c1Cl.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is RXUZJIKQSBSDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5S2/c23-22-18-3-1-2-4-19(18)30-20(22)15-29-21(25)10-7-16-5-8-17(9-6-16)31(26,27)24-11-13-28-14-12-24/h1-6,8-9H,7,10-15H2.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
(3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 480.01 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 24529793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).