methyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate

C20H20F2N2O5S — CID 24731896

IUPACmethyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)C1CCN(C(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H20F2N2O5S/c1-29-19(25)15-4-2-3-5-18(15)30(27,28)14-8-10-24(11-9-14)20(26)23-17-7-6-13(21)12-16(17)22/h2-7,12,14H,8-11H2,1H3,(H,23,26)
InChIKeyNDGWZWSBOOIVLV-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.22
Rot. Bonds4

About methyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate

methyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate (PubChem CID 24731896) has the molecular formula C20H20F2N2O5S and a molecular weight of 438.45 g/mol. Its IUPAC name is methyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate
PubChem CID24731896
Molecular FormulaC20H20F2N2O5S
Molecular Weight438.45 g/mol
Exact Mass438.11
IUPAC Namemethyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)C1CCN(C(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H20F2N2O5S/c1-29-19(25)15-4-2-3-5-18(15)30(27,28)14-8-10-24(11-9-14)20(26)23-17-7-6-13(21)12-16(17)22/h2-7,12,14H,8-11H2,1H3,(H,23,26)
InChIKeyNDGWZWSBOOIVLV-UHFFFAOYSA-N
XLogP3.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate
CID 24731892
methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 113114335
N-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxamide
CID 60819455
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140
4-(1-aminoethyl)-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 63595164
(3S)-N-(2,4-difluorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxamide
CID 97271544
4-(2-aminoethyl)-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 56773384
N-(2,4-difluorophenyl)-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375509
(4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide
CID 95723660
4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113112616
(3S)-N-(2,4-difluorophenyl)-3-[(dimethylamino)methyl]piperidine-1-carboxamide
CID 94797423
N-(2,4-difluorophenyl)-4-(4-fluorobenzoyl)piperidine-1-carboxamide
CID 24761982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate (CID 24731896) is methyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)C1CCN(C(=O)Nc2ccc(F)cc2F)CC1.
What is the InChIKey of methyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate?
The InChIKey is NDGWZWSBOOIVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O5S/c1-29-19(25)15-4-2-3-5-18(15)30(27,28)14-8-10-24(11-9-14)20(26)23-17-7-6-13(21)12-16(17)22/h2-7,12,14H,8-11H2,1H3,(H,23,26).
What are the key properties of methyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate?
methyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate has a molecular weight of 438.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 24731896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).