[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

C14H21N2O4S+ — CID 7998116

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H20N2O4S/c1-16(12-7-8-21(18,19)10-12)9-14(17)15-11-3-5-13(20-2)6-4-11/h3-6,12H,7-10H2,1-2H3,(H,15,17)/p+1/t12-/m0/s1
InChIKeyFWHWCHMXJOIVJJ-LBPRGKRZSA-O
MW313.40 g/mol
LogP-0.66
Rot. Bonds5

About [(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 7998116) has the molecular formula C14H21N2O4S+ and a molecular weight of 313.40 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID7998116
Molecular FormulaC14H21N2O4S+
Molecular Weight313.40 g/mol
Exact Mass313.12
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H20N2O4S/c1-16(12-7-8-21(18,19)10-12)9-14(17)15-11-3-5-13(20-2)6-4-11/h3-6,12H,7-10H2,1-2H3,(H,15,17)/p+1/t12-/m0/s1
InChIKeyFWHWCHMXJOIVJJ-LBPRGKRZSA-O
XLogP-0.66
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium
CID 2560318
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9042272
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(4-methoxyphenyl)propanamide
CID 113121684
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 42654840
N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
CID 108502630
2-cyclopropyl-N-(4-methoxyphenyl)acetamide
CID 3008382
2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)acetamide
CID 1382298
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 40785237
methyl 2-[2-(4-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate
CID 122155235
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
CID 95628329
1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 166706420

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (CID 7998116) is [(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is COc1ccc(NC(=O)C[NH+](C)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is FWHWCHMXJOIVJJ-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H20N2O4S/c1-16(12-7-8-21(18,19)10-12)9-14(17)15-11-3-5-13(20-2)6-4-11/h3-6,12H,7-10H2,1-2H3,(H,15,17)/p+1/t12-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 313.40 g/mol, XLogP of -0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 7998116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).