(3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide

C17H20BrN3O3S2 — CID 30376778

IUPAC(3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
SMILESO=C(NCCc1ccccn1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C17H20BrN3O3S2/c18-15-6-7-16(25-15)26(23,24)21-11-3-4-13(12-21)17(22)20-10-8-14-5-1-2-9-19-14/h1-2,5-7,9,13H,3-4,8,10-12H2,(H,20,22)/t13-/m0/s1
InChIKeyPNMVIVMKDNSBJJ-ZDUSSCGKSA-N
MW458.40 g/mol
LogP2.67
Rot. Bonds6

About (3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide

(3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide (PubChem CID 30376778) has the molecular formula C17H20BrN3O3S2 and a molecular weight of 458.40 g/mol. Its IUPAC name is (3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
PubChem CID30376778
Molecular FormulaC17H20BrN3O3S2
Molecular Weight458.40 g/mol
Exact Mass457.01
IUPAC Name(3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
SMILESO=C(NCCc1ccccn1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C17H20BrN3O3S2/c18-15-6-7-16(25-15)26(23,24)21-11-3-4-13(12-21)17(22)20-10-8-14-5-1-2-9-19-14/h1-2,5-7,9,13H,3-4,8,10-12H2,(H,20,22)/t13-/m0/s1
InChIKeyPNMVIVMKDNSBJJ-ZDUSSCGKSA-N
XLogP2.67
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methylthiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 55526975
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 78838767
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 24654701
(3R)-1-benzylsulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 1445005
1-(5-bromothiophen-2-yl)sulfonyl-N-(1-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 24645564
1-(5-bromothiophen-2-yl)sulfonyl-N-[2-oxo-2-(propylamino)ethyl]piperidine-3-carboxamide
CID 24642184
1-(5-bromothiophen-2-yl)sulfonyl-N-(3-cyclohexyloxypropyl)piperidine-3-carboxamide
CID 24654803
N-(2-pyridin-2-ylethyl)cyclopentanecarboxamide
CID 110872250
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide
CID 24630317
1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 2969235
2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191465
1-(5-bromothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-3-carboxamide
CID 24629779

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide (CID 30376778) is (3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide is O=C(NCCc1ccccn1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1.
What is the InChIKey of (3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide?
The InChIKey is PNMVIVMKDNSBJJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20BrN3O3S2/c18-15-6-7-16(25-15)26(23,24)21-11-3-4-13(12-21)17(22)20-10-8-14-5-1-2-9-19-14/h1-2,5-7,9,13H,3-4,8,10-12H2,(H,20,22)/t13-/m0/s1.
What are the key properties of (3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide?
(3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 30376778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).