(2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate

C18H17ClN2O4S2 — CID 18272789

IUPAC(2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)Oc3ccc(C#N)cc3Cl)C2)s1
InChIInChI=1S/C18H17ClN2O4S2/c1-12-4-7-17(26-12)27(23,24)21-8-2-3-14(11-21)18(22)25-16-6-5-13(10-20)9-15(16)19/h4-7,9,14H,2-3,8,11H2,1H3
InChIKeyXPZGSNRHAKPDFT-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.59
Rot. Bonds4

About (2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate

(2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 18272789) has the molecular formula C18H17ClN2O4S2 and a molecular weight of 424.93 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
PubChem CID18272789
Molecular FormulaC18H17ClN2O4S2
Molecular Weight424.93 g/mol
Exact Mass424.03
IUPAC Name(2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)Oc3ccc(C#N)cc3Cl)C2)s1
InChIInChI=1S/C18H17ClN2O4S2/c1-12-4-7-17(26-12)27(23,24)21-8-2-3-14(11-21)18(22)25-16-6-5-13(10-20)9-15(16)19/h4-7,9,14H,2-3,8,11H2,1H3
InChIKeyXPZGSNRHAKPDFT-UHFFFAOYSA-N
XLogP3.59
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
(7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 46523653
1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119418448
(2,4-dichlorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 55412305
methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
CID 79031900
(2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 8928403
methyl 4-methyl-2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 55526772
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
1-(5-methylthiophen-2-yl)sulfonyl-N-pyrrolidin-3-ylpiperidine-3-carboxamide;hydrochloride
CID 119454013
(3S)-N-(2-methoxyphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 30534952
N-(4-methyl-2-pyridinyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46523339
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 43063580

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of (2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate (CID 18272789) is (2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Oc3ccc(C#N)cc3Cl)C2)s1.
What is the InChIKey of (2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is XPZGSNRHAKPDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S2/c1-12-4-7-17(26-12)27(23,24)21-8-2-3-14(11-21)18(22)25-16-6-5-13(10-20)9-15(16)19/h4-7,9,14H,2-3,8,11H2,1H3.
What are the key properties of (2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
(2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate has a molecular weight of 424.93 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 18272789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).