(3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide

C20H21ClN4O4S — CID 92889958

IUPAC(3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)C1
InChIInChI=1S/C20H21ClN4O4S/c21-16-5-1-3-14(11-16)12-22-20(26)15-4-2-10-25(13-15)30(27,28)19-7-6-18(29-19)17-8-9-23-24-17/h1,3,5-9,11,15H,2,4,10,12-13H2,(H,22,26)(H,23,24)/t15-/m0/s1
InChIKeyABNKIMDOYWRZRV-HNNXBMFYSA-N
MW448.93 g/mol
LogP3.04
Rot. Bonds6

About (3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide

(3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide (PubChem CID 92889958) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is (3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
PubChem CID92889958
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC Name(3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)C1
InChIInChI=1S/C20H21ClN4O4S/c21-16-5-1-3-14(11-16)12-22-20(26)15-4-2-10-25(13-15)30(27,28)19-7-6-18(29-19)17-8-9-23-24-17/h1,3,5-9,11,15H,2,4,10,12-13H2,(H,22,26)(H,23,24)/t15-/m0/s1
InChIKeyABNKIMDOYWRZRV-HNNXBMFYSA-N
XLogP3.04
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(3-chloro-4-fluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889948
N-[(3,5-difluorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 50787039
(3R)-N-[(5-methylfuran-2-yl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889939
(3R)-N-[[(2R)-oxolan-2-yl]methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889912
(3R)-N-cyclopentyl-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889865
(3R)-N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889959
azepan-1-yl-[(3R)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]methanone
CID 92889871
(3S)-N-cycloheptyl-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889862
(3R)-N-[(2R)-butan-2-yl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889855
N-[(4-methylphenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-4-carboxamide
CID 50784607
(3S)-N-[(1S)-1-phenylethyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 92889902
N,N-diethyl-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide
CID 50786944

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide (CID 92889958) is (3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide is O=C(NCc1cccc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)C1.
What is the InChIKey of (3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide?
The InChIKey is ABNKIMDOYWRZRV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c21-16-5-1-3-14(11-16)12-22-20(26)15-4-2-10-25(13-15)30(27,28)19-7-6-18(29-19)17-8-9-23-24-17/h1,3,5-9,11,15H,2,4,10,12-13H2,(H,22,26)(H,23,24)/t15-/m0/s1.
What are the key properties of (3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide?
(3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide has a molecular weight of 448.93 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-chlorophenyl)methyl]-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92889958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).