N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide

C27H27ClF3N3O4S — CID 87719694

IUPACN-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCCCOc1ccccc1-c1ccc(S(=O)(=O)NC2CCN(C(=O)c3ccc(Cl)nc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H27ClF3N3O4S/c1-2-15-38-23-6-4-3-5-21(23)18-7-9-24(22(16-18)27(29,30)31)39(36,37)33-20-11-13-34(14-12-20)26(35)19-8-10-25(28)32-17-19/h3-10,16-17,20,33H,2,11-15H2,1H3
InChIKeyWFBJPCDHNKYERH-UHFFFAOYSA-N
MW582.04 g/mol
LogP5.79
Rot. Bonds8

About N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide

N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 87719694) has the molecular formula C27H27ClF3N3O4S and a molecular weight of 582.04 g/mol. Its IUPAC name is N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID87719694
Molecular FormulaC27H27ClF3N3O4S
Molecular Weight582.04 g/mol
Exact Mass581.14
IUPAC NameN-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCCCOc1ccccc1-c1ccc(S(=O)(=O)NC2CCN(C(=O)c3ccc(Cl)nc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H27ClF3N3O4S/c1-2-15-38-23-6-4-3-5-21(23)18-7-9-24(22(16-18)27(29,30)31)39(36,37)33-20-11-13-34(14-12-20)26(35)19-8-10-25(28)32-17-19/h3-10,16-17,20,33H,2,11-15H2,1H3
InChIKeyWFBJPCDHNKYERH-UHFFFAOYSA-N
XLogP5.79
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.04
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 87719666
N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide
CID 69166772
4-[[4-(2-methoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 154281676
4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 87719992
N-[1-(2-aminoacetyl)piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide
CID 69167156
4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 154079643
3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 24955649
4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 87719374
4-[[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 154237982
(6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone
CID 71878080
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
(6-chloro-3-pyridinyl)-[4-(2-phenoxyethyl)piperidin-1-yl]methanone
CID 53150688

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide (CID 87719694) is N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide is CCCOc1ccccc1-c1ccc(S(=O)(=O)NC2CCN(C(=O)c3ccc(Cl)nc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WFBJPCDHNKYERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O4S/c1-2-15-38-23-6-4-3-5-21(23)18-7-9-24(22(16-18)27(29,30)31)39(36,37)33-20-11-13-34(14-12-20)26(35)19-8-10-25(28)32-17-19/h3-10,16-17,20,33H,2,11-15H2,1H3.
What are the key properties of N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide?
N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 582.04 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87719694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).