1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide

C17H21ClN4O3S2 — CID 166108340

IUPAC1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide
SMILESN#CC(=C1CCN(C(=O)N2CCC(S(N)(=O)=O)CC2)CC1)c1ccc(Cl)s1
InChIInChI=1S/C17H21ClN4O3S2/c18-16-2-1-15(26-16)14(11-19)12-3-7-21(8-4-12)17(23)22-9-5-13(6-10-22)27(20,24)25/h1-2,13H,3-10H2,(H2,20,24,25)
InChIKeyOHSYJLWIOVHJBG-UHFFFAOYSA-N
MW428.97 g/mol
LogP2.65
Rot. Bonds2

About 1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide

1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide (PubChem CID 166108340) has the molecular formula C17H21ClN4O3S2 and a molecular weight of 428.97 g/mol. Its IUPAC name is 1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide.

Molecular Properties

Compound Name1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide
PubChem CID166108340
Molecular FormulaC17H21ClN4O3S2
Molecular Weight428.97 g/mol
Exact Mass428.07
IUPAC Name1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide
SMILESN#CC(=C1CCN(C(=O)N2CCC(S(N)(=O)=O)CC2)CC1)c1ccc(Cl)s1
InChIInChI=1S/C17H21ClN4O3S2/c18-16-2-1-15(26-16)14(11-19)12-3-7-21(8-4-12)17(23)22-9-5-13(6-10-22)27(20,24)25/h1-2,13H,3-10H2,(H2,20,24,25)
InChIKeyOHSYJLWIOVHJBG-UHFFFAOYSA-N
XLogP2.65
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile
CID 171473576
(5-chlorothiophen-2-yl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 71805511
(4-aminopiperidin-1-yl)-(5-chlorothiophen-2-yl)methanone
CID 62276124
[(3R)-3-aminopyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 81468886
(5-chlorothiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 128961505
4-[1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylic acid
CID 137372825
(4-amino-3-methylpiperidin-1-yl)-(5-chlorothiophen-2-yl)methanone
CID 79879754
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chlorothiophen-2-yl)methanone
CID 114267652
(5-chlorothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563647
2-(5-chlorothiophen-2-yl)prop-2-enenitrile
CID 82074781
(5-chlorothiophen-2-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 151434811
(5-chlorothiophen-2-yl)-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 31058355

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide?
The IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide (CID 166108340) is 1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide.
What is the SMILES notation for 1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide?
The canonical SMILES for 1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide is N#CC(=C1CCN(C(=O)N2CCC(S(N)(=O)=O)CC2)CC1)c1ccc(Cl)s1.
What is the InChIKey of 1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide?
The InChIKey is OHSYJLWIOVHJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S2/c18-16-2-1-15(26-16)14(11-19)12-3-7-21(8-4-12)17(23)22-9-5-13(6-10-22)27(20,24)25/h1-2,13H,3-10H2,(H2,20,24,25).
What are the key properties of 1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide?
1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide has a molecular weight of 428.97 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide is sourced from PubChem (CID 166108340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).