N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide

C21H24N2O6S2 — CID 146333384

IUPACN-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2sc3cccc(NC(C)=O)c3c2=O)ccc1OC
InChIInChI=1S/C21H24N2O6S2/c1-5-29-18-11-14(9-10-17(18)28-3)16(12-31(4,26)27)23-21(25)20-15(22-13(2)24)7-6-8-19(20)30-23/h6-11,16H,5,12H2,1-4H3,(H,22,24)/t16-/m1/s1
InChIKeyMGOIQHAEDDYNFA-MRXNPFEDSA-N
MW464.57 g/mol
LogP3.06
Rot. Bonds8

About N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide

N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide (PubChem CID 146333384) has the molecular formula C21H24N2O6S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide
PubChem CID146333384
Molecular FormulaC21H24N2O6S2
Molecular Weight464.57 g/mol
Exact Mass464.11
IUPAC NameN-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2sc3cccc(NC(C)=O)c3c2=O)ccc1OC
InChIInChI=1S/C21H24N2O6S2/c1-5-29-18-11-14(9-10-17(18)28-3)16(12-31(4,26)27)23-21(25)20-15(22-13(2)24)7-6-8-19(20)30-23/h6-11,16H,5,12H2,1-4H3,(H,22,24)/t16-/m1/s1
InChIKeyMGOIQHAEDDYNFA-MRXNPFEDSA-N
XLogP3.06
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

acetyl acetate;4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;methane;sulfane
CID 161488445
N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane
CID 167693415
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
3-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-1,1-dimethylurea
CID 11598090
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide
CID 146403142
N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dihydrothieno[3,4-c]pyrrol-3-yl]acetamide
CID 175425739
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]undecanamide
CID 175967876
3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide
CID 18758354
1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea
CID 57406307
2-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydrochloride
CID 23139788
2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride
CID 66718539
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide?
The IUPAC name of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide (CID 146333384) is N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide.
What is the SMILES notation for N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide?
The canonical SMILES for N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide is CCOc1cc([C@@H](CS(C)(=O)=O)n2sc3cccc(NC(C)=O)c3c2=O)ccc1OC.
What is the InChIKey of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide?
The InChIKey is MGOIQHAEDDYNFA-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N2O6S2/c1-5-29-18-11-14(9-10-17(18)28-3)16(12-31(4,26)27)23-21(25)20-15(22-13(2)24)7-6-8-19(20)30-23/h6-11,16H,5,12H2,1-4H3,(H,22,24)/t16-/m1/s1.
What are the key properties of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide?
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide has a molecular weight of 464.57 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide is sourced from PubChem (CID 146333384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).