N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide

C17H26N2O6S2 — CID 21006327

IUPACN-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
SMILESCCOCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C17H26N2O6S2/c1-3-25-10-4-9-18-16-11-26(21,22)12-17(16)27(23,24)15-7-5-14(6-8-15)19-13(2)20/h5-8,16-18H,3-4,9-12H2,1-2H3,(H,19,20)/t16-,17-/m0/s1
InChIKeyUXROLTPFTYWKGM-IRXDYDNUSA-N
MW418.54 g/mol
LogP0.60
Rot. Bonds9

About N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide

N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide (PubChem CID 21006327) has the molecular formula C17H26N2O6S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
PubChem CID21006327
Molecular FormulaC17H26N2O6S2
Molecular Weight418.54 g/mol
Exact Mass418.12
IUPAC NameN-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
SMILESCCOCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C17H26N2O6S2/c1-3-25-10-4-9-18-16-11-26(21,22)12-17(16)27(23,24)15-7-5-14(6-8-15)19-13(2)20/h5-8,16-18H,3-4,9-12H2,1-2H3,(H,19,20)/t16-,17-/m0/s1
InChIKeyUXROLTPFTYWKGM-IRXDYDNUSA-N
XLogP0.60
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3S,4R)-4-(2-methoxyethylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
CID 124655786
(3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775364
N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
CID 20898139
N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide
CID 20898146
(3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
CID 124655048
4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
CID 22695486
(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 124655517
(3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
CID 124655760
4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 45370334
N-[4-(3-ethoxypropylamino)phenyl]acetamide
CID 65176145
N-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine
CID 39774677
N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 96564929

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide (CID 21006327) is N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide is CCOCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
The InChIKey is UXROLTPFTYWKGM-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H26N2O6S2/c1-3-25-10-4-9-18-16-11-26(21,22)12-17(16)27(23,24)15-7-5-14(6-8-15)19-13(2)20/h5-8,16-18H,3-4,9-12H2,1-2H3,(H,19,20)/t16-,17-/m0/s1.
What are the key properties of N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide has a molecular weight of 418.54 g/mol, XLogP of 0.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 21006327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).