[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium

C15H22ClN2O4S+ — CID 9103103

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C[NH+](C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H21ClN2O4S/c1-10-6-13(14(22-3)7-12(10)16)17-15(19)8-18(2)11-4-5-23(20,21)9-11/h6-7,11H,4-5,8-9H2,1-3H3,(H,17,19)/p+1/t11-/m0/s1
InChIKeyMBEFKUDSSJXSDD-NSHDSACASA-O
MW361.87 g/mol
LogP0.30
Rot. Bonds5

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium (PubChem CID 9103103) has the molecular formula C15H22ClN2O4S+ and a molecular weight of 361.87 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium
PubChem CID9103103
Molecular FormulaC15H22ClN2O4S+
Molecular Weight361.87 g/mol
Exact Mass361.10
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C[NH+](C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H21ClN2O4S/c1-10-6-13(14(22-3)7-12(10)16)17-15(19)8-18(2)11-4-5-23(20,21)9-11/h6-7,11H,4-5,8-9H2,1-3H3,(H,17,19)/p+1/t11-/m0/s1
InChIKeyMBEFKUDSSJXSDD-NSHDSACASA-O
XLogP0.30
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium with MolForge

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,1-dioxothian-3-yl)acetamide
CID 110864549
[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 7998116
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60637672
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(methylamino)acetamide
CID 24702273
N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide
CID 110300542
N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 47205603
1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 39965916
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9222232
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methylbutanamide
CID 9397630
3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide
CID 28942379
3-(4-chloro-2-methoxy-5-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 109026706
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944484

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium (CID 9103103) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium is COc1cc(Cl)c(C)cc1NC(=O)C[NH+](C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium?
The InChIKey is MBEFKUDSSJXSDD-NSHDSACASA-O. The full InChI is InChI=1S/C15H21ClN2O4S/c1-10-6-13(14(22-3)7-12(10)16)17-15(19)8-18(2)11-4-5-23(20,21)9-11/h6-7,11H,4-5,8-9H2,1-3H3,(H,17,19)/p+1/t11-/m0/s1.
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium has a molecular weight of 361.87 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium is sourced from PubChem (CID 9103103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).