N-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide

C15H20BrClN2O4S — CID 123837669

IUPACN-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide
SMILESCC(Cl)C(=O)NCC1(O)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrClN2O4S/c1-11(17)14(20)18-10-15(21)6-8-19(9-7-15)24(22,23)13-4-2-12(16)3-5-13/h2-5,11,21H,6-10H2,1H3,(H,18,20)
InChIKeyXIPGTUIHRSMIPA-UHFFFAOYSA-N
MW439.76 g/mol
LogP1.71
Rot. Bonds5

About N-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide

N-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide (PubChem CID 123837669) has the molecular formula C15H20BrClN2O4S and a molecular weight of 439.76 g/mol. Its IUPAC name is N-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide.

Molecular Properties

Compound NameN-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide
PubChem CID123837669
Molecular FormulaC15H20BrClN2O4S
Molecular Weight439.76 g/mol
Exact Mass438.00
IUPAC NameN-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide
SMILESCC(Cl)C(=O)NCC1(O)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrClN2O4S/c1-11(17)14(20)18-10-15(21)6-8-19(9-7-15)24(22,23)13-4-2-12(16)3-5-13/h2-5,11,21H,6-10H2,1H3,(H,18,20)
InChIKeyXIPGTUIHRSMIPA-UHFFFAOYSA-N
XLogP1.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.76
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)sulfonyl-4-[[(1-methylcyclopropyl)amino]methyl]piperidin-4-ol
CID 69082539
1-(4-bromophenyl)sulfonyl-4-[(oxetan-3-ylamino)methyl]piperidin-4-ol
CID 69082826
(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-propylpropanamide
CID 9492812
2-chloro-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 65105224
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
2-(4-bromophenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 4821866
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide
CID 46572120
tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate
CID 86695697
(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8744775
1-(4-bromophenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 1276465
1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
CID 112828630

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide?
The IUPAC name of N-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide (CID 123837669) is N-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide.
What is the SMILES notation for N-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide?
The canonical SMILES for N-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide is CC(Cl)C(=O)NCC1(O)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of N-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide?
The InChIKey is XIPGTUIHRSMIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClN2O4S/c1-11(17)14(20)18-10-15(21)6-8-19(9-7-15)24(22,23)13-4-2-12(16)3-5-13/h2-5,11,21H,6-10H2,1H3,(H,18,20).
What are the key properties of N-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide?
N-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide has a molecular weight of 439.76 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide is sourced from PubChem (CID 123837669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).