[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate

C23H24ClFN2O5S — CID 55362109

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1cc(Cl)ccc1F
InChIInChI=1S/C23H24ClFN2O5S/c24-18-5-7-20(25)21(13-18)26-22(28)14-32-23(29)16-8-10-27(11-9-16)33(30,31)19-6-4-15-2-1-3-17(15)12-19/h4-7,12-13,16H,1-3,8-11,14H2,(H,26,28)
InChIKeyMDHWHIPFZFJKST-UHFFFAOYSA-N
MW494.97 g/mol
LogP3.55
Rot. Bonds6

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 55362109) has the molecular formula C23H24ClFN2O5S and a molecular weight of 494.97 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
PubChem CID55362109
Molecular FormulaC23H24ClFN2O5S
Molecular Weight494.97 g/mol
Exact Mass494.11
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1cc(Cl)ccc1F
InChIInChI=1S/C23H24ClFN2O5S/c24-18-5-7-20(25)21(13-18)26-22(28)14-32-23(29)16-8-10-27(11-9-16)33(30,31)19-6-4-15-2-1-3-17(15)12-19/h4-7,12-13,16H,1-3,8-11,14H2,(H,26,28)
InChIKeyMDHWHIPFZFJKST-UHFFFAOYSA-N
XLogP3.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.97
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate with MolForge

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Related Compounds

(4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809179
N-(2,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 30854662
2-chloroprop-2-enyl 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate
CID 55459134
(2-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809181
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 55442455
N-(5-chloro-2-methylphenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 30843616
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46793360
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate
CID 55374926
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2435758
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 4830914
N-(2-aminoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 119385439
ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate
CID 167880370

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate (CID 55362109) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1cc(Cl)ccc1F.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is MDHWHIPFZFJKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O5S/c24-18-5-7-20(25)21(13-18)26-22(28)14-32-23(29)16-8-10-27(11-9-16)33(30,31)19-6-4-15-2-1-3-17(15)12-19/h4-7,12-13,16H,1-3,8-11,14H2,(H,26,28).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 494.97 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 55362109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).