N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide

C25H24Br2ClN3O3S — CID 166346234

IUPACN-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
SMILESCN(C(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1)C(c1cccc(Cl)c1)c1ccccn1
InChIInChI=1S/C25H24Br2ClN3O3S/c1-30(24(22-7-2-3-12-29-22)18-5-4-6-20(28)15-18)25(32)17-10-13-31(14-11-17)35(33,34)23-16-19(26)8-9-21(23)27/h2-9,12,15-17,24H,10-11,13-14H2,1H3
InChIKeyILKHKAYLSGEOKE-UHFFFAOYSA-N
MW641.81 g/mol
LogP5.91
Rot. Bonds6

About N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide

N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide (PubChem CID 166346234) has the molecular formula C25H24Br2ClN3O3S and a molecular weight of 641.81 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
PubChem CID166346234
Molecular FormulaC25H24Br2ClN3O3S
Molecular Weight641.81 g/mol
Exact Mass638.96
IUPAC NameN-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
SMILESCN(C(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1)C(c1cccc(Cl)c1)c1ccccn1
InChIInChI=1S/C25H24Br2ClN3O3S/c1-30(24(22-7-2-3-12-29-22)18-5-4-6-20(28)15-18)25(32)17-10-13-31(14-11-17)35(33,34)23-16-19(26)8-9-21(23)27/h2-9,12,15-17,24H,10-11,13-14H2,1H3
InChIKeyILKHKAYLSGEOKE-UHFFFAOYSA-N
XLogP5.91
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide (CID 166346234) is N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide is CN(C(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1)C(c1cccc(Cl)c1)c1ccccn1.
What is the InChIKey of N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
The InChIKey is ILKHKAYLSGEOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br2ClN3O3S/c1-30(24(22-7-2-3-12-29-22)18-5-4-6-20(28)15-18)25(32)17-10-13-31(14-11-17)35(33,34)23-16-19(26)8-9-21(23)27/h2-9,12,15-17,24H,10-11,13-14H2,1H3.
What are the key properties of N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide has a molecular weight of 641.81 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-1-(2,5-dibromophenyl)sulfonyl-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 166346234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).