2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide

C17H23ClN2O5S2 — CID 6600261

IUPAC2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESC[C@@]1(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C17H23ClN2O5S2/c1-17(7-10-26(22,23)12-17)19-16(21)14-11-13(5-6-15(14)18)27(24,25)20-8-3-2-4-9-20/h5-6,11H,2-4,7-10,12H2,1H3,(H,19,21)/t17-/m1/s1
InChIKeyQAUHMGVOCAGJCO-QGZVFWFLSA-N
MW434.97 g/mol
LogP1.82
Rot. Bonds4

About 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide

2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 6600261) has the molecular formula C17H23ClN2O5S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID6600261
Molecular FormulaC17H23ClN2O5S2
Molecular Weight434.97 g/mol
Exact Mass434.07
IUPAC Name2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESC[C@@]1(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C17H23ClN2O5S2/c1-17(7-10-26(22,23)12-17)19-16(21)14-11-13(5-6-15(14)18)27(24,25)20-8-3-2-4-9-20/h5-6,11H,2-4,7-10,12H2,1H3,(H,19,21)/t17-/m1/s1
InChIKeyQAUHMGVOCAGJCO-QGZVFWFLSA-N
XLogP1.82
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 25162170
2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 47114810
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 25337299
N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24979011
methyl (2R)-2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 41130335
2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 78790417
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 8571499
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
5-(azepan-1-ylsulfonyl)-2-chloro-N-cyclopentylbenzamide
CID 46387464
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide (CID 6600261) is 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide is C[C@@]1(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is QAUHMGVOCAGJCO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23ClN2O5S2/c1-17(7-10-26(22,23)12-17)19-16(21)14-11-13(5-6-15(14)18)27(24,25)20-8-3-2-4-9-20/h5-6,11H,2-4,7-10,12H2,1H3,(H,19,21)/t17-/m1/s1.
What are the key properties of 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide?
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 434.97 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 6600261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).