N-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide

C28H32Cl2N4O3S — CID 59265882

IUPACN-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CCC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H32Cl2N4O3S/c1-38(36,37)32-27-18-34(12-8-21(27)15-19-4-6-24(29)25(30)16-19)23-9-13-33(14-10-23)28(35)22-5-7-26-20(17-22)3-2-11-31-26/h2-7,11,16-17,21,23,27,32H,8-10,12-15,18H2,1H3/t21?,27-/m1/s1
InChIKeyVUAYHTLJMIUMTI-IAIRZMIISA-N
MW575.56 g/mol
LogP4.63
Rot. Bonds6

About N-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide

N-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide (PubChem CID 59265882) has the molecular formula C28H32Cl2N4O3S and a molecular weight of 575.56 g/mol. Its IUPAC name is N-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide
PubChem CID59265882
Molecular FormulaC28H32Cl2N4O3S
Molecular Weight575.56 g/mol
Exact Mass574.16
IUPAC NameN-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CCC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H32Cl2N4O3S/c1-38(36,37)32-27-18-34(12-8-21(27)15-19-4-6-24(29)25(30)16-19)23-9-13-33(14-10-23)28(35)22-5-7-26-20(17-22)3-2-11-31-26/h2-7,11,16-17,21,23,27,32H,8-10,12-15,18H2,1H3/t21?,27-/m1/s1
InChIKeyVUAYHTLJMIUMTI-IAIRZMIISA-N
XLogP4.63
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-ethenylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 11386642
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 11466397
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 11477767
Quinoline-8-carboxylic acid [1''-(3,4-dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-amide
CID 11540776
[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 44389674
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389675
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone
CID 44389677
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389688
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-ethylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389704
N-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]acetamide
CID 44389722
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone
CID 44389735
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389736

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide (CID 59265882) is N-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CCC1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide?
The InChIKey is VUAYHTLJMIUMTI-IAIRZMIISA-N. The full InChI is InChI=1S/C28H32Cl2N4O3S/c1-38(36,37)32-27-18-34(12-8-21(27)15-19-4-6-24(29)25(30)16-19)23-9-13-33(14-10-23)28(35)22-5-7-26-20(17-22)3-2-11-31-26/h2-7,11,16-17,21,23,27,32H,8-10,12-15,18H2,1H3/t21?,27-/m1/s1.
What are the key properties of N-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide?
N-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide has a molecular weight of 575.56 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 59265882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).