[(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate

C18H24ClNO7S — CID 87166444

IUPAC[(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate
SMILESCC(=O)OC[C@H](CN(C(C)=O)c1ccc(CCS(=O)(=O)Cl)c(C)c1)OC(C)=O
InChIInChI=1S/C18H24ClNO7S/c1-12-9-17(6-5-16(12)7-8-28(19,24)25)20(13(2)21)10-18(27-15(4)23)11-26-14(3)22/h5-6,9,18H,7-8,10-11H2,1-4H3/t18-/m0/s1
InChIKeyUUOIJDGPPOZEDP-SFHVURJKSA-N
MW433.91 g/mol
LogP1.95
Rot. Bonds9

About [(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate

[(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate (PubChem CID 87166444) has the molecular formula C18H24ClNO7S and a molecular weight of 433.91 g/mol. Its IUPAC name is [(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate.

Molecular Properties

Compound Name[(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate
PubChem CID87166444
Molecular FormulaC18H24ClNO7S
Molecular Weight433.91 g/mol
Exact Mass433.10
IUPAC Name[(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate
SMILESCC(=O)OC[C@H](CN(C(C)=O)c1ccc(CCS(=O)(=O)Cl)c(C)c1)OC(C)=O
InChIInChI=1S/C18H24ClNO7S/c1-12-9-17(6-5-16(12)7-8-28(19,24)25)20(13(2)21)10-18(27-15(4)23)11-26-14(3)22/h5-6,9,18H,7-8,10-11H2,1-4H3/t18-/m0/s1
InChIKeyUUOIJDGPPOZEDP-SFHVURJKSA-N
XLogP1.95
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate
CID 66817284
2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate
CID 89008229
methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate
CID 86672795
2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate
CID 66816837
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
(4-chloro-2-methylphenyl)methyl acetate
CID 91715961
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
[(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate
CID 124566755
3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid
CID 82320541
[2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate
CID 11111678
(2-acetyloxy-3-trimethylsilyloxypropyl) acetate
CID 91709764

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate?
The IUPAC name of [(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate (CID 87166444) is [(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate.
What is the SMILES notation for [(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate?
The canonical SMILES for [(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate is CC(=O)OC[C@H](CN(C(C)=O)c1ccc(CCS(=O)(=O)Cl)c(C)c1)OC(C)=O.
What is the InChIKey of [(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate?
The InChIKey is UUOIJDGPPOZEDP-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24ClNO7S/c1-12-9-17(6-5-16(12)7-8-28(19,24)25)20(13(2)21)10-18(27-15(4)23)11-26-14(3)22/h5-6,9,18H,7-8,10-11H2,1-4H3/t18-/m0/s1.
What are the key properties of [(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate?
[(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate has a molecular weight of 433.91 g/mol, XLogP of 1.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate is sourced from PubChem (CID 87166444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).