2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C19H29N3O6S2 — CID 41146979

IUPAC2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H29N3O6S2/c1-3-28-17-7-6-15(12-18(17)30(26,27)22-9-4-5-10-22)20-19(23)13-21(2)16-8-11-29(24,25)14-16/h6-7,12,16H,3-5,8-11,13-14H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyYEXUAWSYMHFRGE-INIZCTEOSA-N
MW459.59 g/mol
LogP0.93
Rot. Bonds8

About 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 41146979) has the molecular formula C19H29N3O6S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID41146979
Molecular FormulaC19H29N3O6S2
Molecular Weight459.59 g/mol
Exact Mass459.15
IUPAC Name2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H29N3O6S2/c1-3-28-17-7-6-15(12-18(17)30(26,27)22-9-4-5-10-22)20-19(23)13-21(2)16-8-11-29(24,25)14-16/h6-7,12,16H,3-5,8-11,13-14H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyYEXUAWSYMHFRGE-INIZCTEOSA-N
XLogP0.93
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9438095
N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide
CID 164663221
4-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 120559201
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9006776
2-[cyclohexyl(methyl)amino]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 18078412
(2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide
CID 120618053
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 51199480
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119270305
N-[4-ethoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 51699027
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 55445819
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24535056
2-[[(1R,2S)-2-hydroxycyclopentyl]-methylamino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 96533708

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 41146979) is 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide is CCOc1ccc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is YEXUAWSYMHFRGE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N3O6S2/c1-3-28-17-7-6-15(12-18(17)30(26,27)22-9-4-5-10-22)20-19(23)13-21(2)16-8-11-29(24,25)14-16/h6-7,12,16H,3-5,8-11,13-14H2,1-2H3,(H,20,23)/t16-/m0/s1.
What are the key properties of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 459.59 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 41146979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).