N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C27H36F3N5O5S — CID 146062705

IUPACN-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc(C(C)C)cc3)cnc2N2CCNCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N5O3S.C2HF3O2/c1-18(2)20-4-6-22(7-5-20)34(32,33)28-21-16-23(25(31)30-12-8-19(3)9-13-30)24(27-17-21)29-14-10-26-11-15-29;3-2(4,5)1(6)7/h4-7,16-19,26,28H,8-15H2,1-3H3;(H,6,7)
InChIKeyTWLQNZIOPCTGBN-UHFFFAOYSA-N
MW599.68 g/mol
LogP3.92
Rot. Bonds6

About N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146062705) has the molecular formula C27H36F3N5O5S and a molecular weight of 599.68 g/mol. Its IUPAC name is N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146062705
Molecular FormulaC27H36F3N5O5S
Molecular Weight599.68 g/mol
Exact Mass599.24
IUPAC NameN-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc(C(C)C)cc3)cnc2N2CCNCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N5O3S.C2HF3O2/c1-18(2)20-4-6-22(7-5-20)34(32,33)28-21-16-23(25(31)30-12-8-19(3)9-13-30)24(27-17-21)29-14-10-26-11-15-29;3-2(4,5)1(6)7/h4-7,16-19,26,28H,8-15H2,1-3H3;(H,6,7)
InChIKeyTWLQNZIOPCTGBN-UHFFFAOYSA-N
XLogP3.92
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.68
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide
CID 53108329
2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054535
5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054424
4-tert-butyl-N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]benzenesulfonamide
CID 53010578
2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024798
N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 146062723
2-(azocan-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054691
N-butan-2-yl-5-[(4-chlorophenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53010553
5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 154578406
N-cycloheptyl-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 146062665
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024930
4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058991

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146062705) is N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CC1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc(C(C)C)cc3)cnc2N2CCNCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is TWLQNZIOPCTGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3S.C2HF3O2/c1-18(2)20-4-6-22(7-5-20)34(32,33)28-21-16-23(25(31)30-12-8-19(3)9-13-30)24(27-17-21)29-14-10-26-11-15-29;3-2(4,5)1(6)7/h4-7,16-19,26,28H,8-15H2,1-3H3;(H,6,7).
What are the key properties of N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 599.68 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).