(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide

C18H25N3O6S2 — CID 124771216

IUPAC(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H]3CCS(=O)(=O)C3)C2)cc1
InChIInChI=1S/C18H25N3O6S2/c1-13(22)19-15-4-6-17(7-5-15)29(26,27)21-9-2-3-14(11-21)18(23)20-16-8-10-28(24,25)12-16/h4-7,14,16H,2-3,8-12H2,1H3,(H,19,22)(H,20,23)/t14-,16-/m0/s1
InChIKeyIJQHXIQFOLXWSR-HOCLYGCPSA-N
MW443.55 g/mol
LogP0.35
Rot. Bonds5

About (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide

(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide (PubChem CID 124771216) has the molecular formula C18H25N3O6S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
PubChem CID124771216
Molecular FormulaC18H25N3O6S2
Molecular Weight443.55 g/mol
Exact Mass443.12
IUPAC Name(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H]3CCS(=O)(=O)C3)C2)cc1
InChIInChI=1S/C18H25N3O6S2/c1-13(22)19-15-4-6-17(7-5-15)29(26,27)21-9-2-3-14(11-21)18(23)20-16-8-10-28(24,25)12-16/h4-7,14,16H,2-3,8-12H2,1H3,(H,19,22)(H,20,23)/t14-,16-/m0/s1
InChIKeyIJQHXIQFOLXWSR-HOCLYGCPSA-N
XLogP0.35
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
CID 124771217
N-[(3S)-1-(4-acetamidophenyl)sulfonylpiperidin-3-yl]cyclohexanecarboxamide
CID 58656229
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-1-methylsulfonylpiperidine-3-carboxamide
CID 124746891
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 51729832
N-[4-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 41009001
methyl N-[4-[(3R)-3-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylphenyl]carbamate
CID 2082059
(3R)-1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)thiolane-3-carboxamide
CID 9073816
(3S)-N-(4-acetamidophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081635
(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide
CID 93013562
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
1-(4-acetamidophenyl)sulfonyl-N-(cyclohexylmethyl)piperidine-3-carboxamide
CID 58702055

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide (CID 124771216) is (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H]3CCS(=O)(=O)C3)C2)cc1.
What is the InChIKey of (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide?
The InChIKey is IJQHXIQFOLXWSR-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H25N3O6S2/c1-13(22)19-15-4-6-17(7-5-15)29(26,27)21-9-2-3-14(11-21)18(23)20-16-8-10-28(24,25)12-16/h4-7,14,16H,2-3,8-12H2,1H3,(H,19,22)(H,20,23)/t14-,16-/m0/s1.
What are the key properties of (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide?
(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 124771216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).