[1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate

C21H24Cl2N2O4S — CID 90807993

IUPAC[1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)OC1CCN(C(N)=O)CC1c1ccc(-c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C21H24Cl2N2O4S/c1-13(2)30(27,28)29-20-9-10-25(21(24)26)12-18(20)15-5-3-14(4-6-15)17-11-16(22)7-8-19(17)23/h3-8,11,13,18,20H,9-10,12H2,1-2H3,(H2,24,26)
InChIKeyMJAIUUKCRZDRCP-UHFFFAOYSA-N
MW471.41 g/mol
LogP4.65
Rot. Bonds5

About [1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate

[1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate (PubChem CID 90807993) has the molecular formula C21H24Cl2N2O4S and a molecular weight of 471.41 g/mol. Its IUPAC name is [1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate.

Molecular Properties

Compound Name[1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate
PubChem CID90807993
Molecular FormulaC21H24Cl2N2O4S
Molecular Weight471.41 g/mol
Exact Mass470.08
IUPAC Name[1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)OC1CCN(C(N)=O)CC1c1ccc(-c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C21H24Cl2N2O4S/c1-13(2)30(27,28)29-20-9-10-25(21(24)26)12-18(20)15-5-3-14(4-6-15)17-11-16(22)7-8-19(17)23/h3-8,11,13,18,20H,9-10,12H2,1-2H3,(H2,24,26)
InChIKeyMJAIUUKCRZDRCP-UHFFFAOYSA-N
XLogP4.65
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate
CID 68549046
1-[4-(5-chloro-2-methoxyphenyl)benzoyl]piperidine-4-carboxamide
CID 119059320
(3R)-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxamide
CID 173469704
[6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 175644192
2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone
CID 176667713
[6-(2,5-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl] carbamate
CID 175296823
(1-carbamoyl-3-phenylpiperidin-4-yl) 2-(4-phenylphenyl)pent-4-enoate
CID 91370091
[3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326914
tert-butyl (2S,7R)-13-(2,5-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10203935
1-[4-(2,5-dichlorophenyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 166398697
tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541944
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 175975147

Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate?
The IUPAC name of [1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate (CID 90807993) is [1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate.
What is the SMILES notation for [1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate?
The canonical SMILES for [1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate is CC(C)S(=O)(=O)OC1CCN(C(N)=O)CC1c1ccc(-c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of [1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate?
The InChIKey is MJAIUUKCRZDRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O4S/c1-13(2)30(27,28)29-20-9-10-25(21(24)26)12-18(20)15-5-3-14(4-6-15)17-11-16(22)7-8-19(17)23/h3-8,11,13,18,20H,9-10,12H2,1-2H3,(H2,24,26).
What are the key properties of [1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate?
[1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate has a molecular weight of 471.41 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-3-[4-(2,5-dichlorophenyl)phenyl]piperidin-4-yl] propane-2-sulfonate is sourced from PubChem (CID 90807993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).