N-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide

C22H25ClFN3O4S2 — CID 53028354

IUPACN-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCCC3)cs2)CC1
InChIInChI=1S/C22H25ClFN3O4S2/c23-18-13-17(4-5-19(18)24)25-21(28)15-6-10-27(11-7-15)33(30,31)20-12-16(14-32-20)22(29)26-8-2-1-3-9-26/h4-5,12-15H,1-3,6-11H2,(H,25,28)
InChIKeyAAXHRHRJDPSWPN-UHFFFAOYSA-N
MW514.04 g/mol
LogP4.21
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide

N-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide (PubChem CID 53028354) has the molecular formula C22H25ClFN3O4S2 and a molecular weight of 514.04 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
PubChem CID53028354
Molecular FormulaC22H25ClFN3O4S2
Molecular Weight514.04 g/mol
Exact Mass513.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCCC3)cs2)CC1
InChIInChI=1S/C22H25ClFN3O4S2/c23-18-13-17(4-5-19(18)24)25-21(28)15-6-10-27(11-7-15)33(30,31)20-12-16(14-32-20)22(29)26-8-2-1-3-9-26/h4-5,12-15H,1-3,6-11H2,(H,25,28)
InChIKeyAAXHRHRJDPSWPN-UHFFFAOYSA-N
XLogP4.21
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.04
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-pyridinyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 53028314
1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 53074795
N-(4-methoxyphenyl)-1-[4-(pyrrolidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 53006794
N-(4-cyanophenyl)-1-[4-(pyrrolidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 53074737
N-(3-chloro-2-methylphenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 53028338
1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 53074839
N-(1,3-benzodioxol-5-yl)-1-[4-(morpholine-4-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 53074777
1-(4-acetylphenyl)sulfonyl-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
CID 26695995
N-(3-chloro-4-fluorophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075518
[5-(azepan-1-ylsulfonyl)thiophen-3-yl]-piperidin-1-ylmethanone
CID 50777756
N-(3-chloro-4-fluorophenyl)-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 42948189
[5-(4-methylpiperidin-1-yl)sulfonylthiophen-3-yl]-piperidin-1-ylmethanone
CID 50777781

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide (CID 53028354) is N-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCCC3)cs2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide?
The InChIKey is AAXHRHRJDPSWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O4S2/c23-18-13-17(4-5-19(18)24)25-21(28)15-6-10-27(11-7-15)33(30,31)20-12-16(14-32-20)22(29)26-8-2-1-3-9-26/h4-5,12-15H,1-3,6-11H2,(H,25,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide has a molecular weight of 514.04 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 53028354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).