N-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide

C26H38ClN3O3S — CID 70939255

IUPACN-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide
SMILESCc1cc(N2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1NCCCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C26H38ClN3O3S/c1-20(2)34(32,33)29-16-6-4-5-15-28-25-12-11-24(19-21(25)3)30-17-13-26(31,14-18-30)22-7-9-23(27)10-8-22/h7-12,19-20,28-29,31H,4-6,13-18H2,1-3H3
InChIKeyUNZKWSZWHQWOPX-UHFFFAOYSA-N
MW508.13 g/mol
LogP5.05
Rot. Bonds11

About N-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide

N-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide (PubChem CID 70939255) has the molecular formula C26H38ClN3O3S and a molecular weight of 508.13 g/mol. Its IUPAC name is N-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide
PubChem CID70939255
Molecular FormulaC26H38ClN3O3S
Molecular Weight508.13 g/mol
Exact Mass507.23
IUPAC NameN-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide
SMILESCc1cc(N2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1NCCCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C26H38ClN3O3S/c1-20(2)34(32,33)29-16-6-4-5-15-28-25-12-11-24(19-21(25)3)30-17-13-26(31,14-18-30)22-7-9-23(27)10-8-22/h7-12,19-20,28-29,31H,4-6,13-18H2,1-3H3
InChIKeyUNZKWSZWHQWOPX-UHFFFAOYSA-N
XLogP5.05
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.13
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-1-[4-(5-methyl-7-propan-2-ylsulfonylheptyl)phenyl]piperidin-4-ol
CID 59549844
1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145755
4-(4-chlorophenyl)-1-[4-[2-(3,4-dimethylphenyl)ethyl]phenyl]piperidin-4-ol
CID 59545807
N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide
CID 20630265
4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol
CID 59545535
N-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide
CID 70938938
7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one
CID 58144917
N-(3-acetyl-2-oxochromen-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide;N-[4-(benzenesulfonamido)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide;N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide;N-[4-(methanesulfonamido)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide;N-(2-methyl-1,3-dioxoisoindol-5-yl)-5-(propan-2-ylsulfonylamino)pentanamide;N-(8-methyl-2-oxochromen-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide;N-(5-phenylpyrazin-2-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 157245386
2-(4-chlorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 17484787
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 42388837
N-[5-[4-(furan-2-yl)-2,3-dimethylanilino]pentyl]propane-2-sulfonamide
CID 70939264
5-(4-chloro-2-methylanilino)pentanoic acid
CID 28972078

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide?
The IUPAC name of N-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide (CID 70939255) is N-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide.
What is the SMILES notation for N-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide?
The canonical SMILES for N-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide is Cc1cc(N2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1NCCCCCNS(=O)(=O)C(C)C.
What is the InChIKey of N-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide?
The InChIKey is UNZKWSZWHQWOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN3O3S/c1-20(2)34(32,33)29-16-6-4-5-15-28-25-12-11-24(19-21(25)3)30-17-13-26(31,14-18-30)22-7-9-23(27)10-8-22/h7-12,19-20,28-29,31H,4-6,13-18H2,1-3H3.
What are the key properties of N-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide?
N-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide has a molecular weight of 508.13 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide is sourced from PubChem (CID 70939255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).