N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C28H37F3N4O5S — CID 146059195

IUPACN-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCCCCC3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N4O3S.C2HF3O2/c1-2-7-21-8-11-23(12-9-21)34(32,33)28-24-20-22(26(31)30-16-5-3-4-6-17-30)10-13-25(24)29-18-14-27-15-19-29;3-2(4,5)1(6)7/h8-13,20,27-28H,2-7,14-19H2,1H3;(H,6,7)
InChIKeyJIWOPUMXAFQBFO-UHFFFAOYSA-N
MW598.69 g/mol
LogP4.50
Rot. Bonds7

About N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146059195) has the molecular formula C28H37F3N4O5S and a molecular weight of 598.69 g/mol. Its IUPAC name is N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146059195
Molecular FormulaC28H37F3N4O5S
Molecular Weight598.69 g/mol
Exact Mass598.24
IUPAC NameN-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCCCCC3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N4O3S.C2HF3O2/c1-2-7-21-8-11-23(12-9-21)34(32,33)28-24-20-22(26(31)30-16-5-3-4-6-17-30)10-13-25(24)29-18-14-27-15-19-29;3-2(4,5)1(6)7/h8-13,20,27-28H,2-7,14-19H2,1H3;(H,6,7)
InChIKeyJIWOPUMXAFQBFO-UHFFFAOYSA-N
XLogP4.50
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058952
N-[5-[(3S)-3-methylpiperidine-1-carbonyl]-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide
CID 92872204
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058991
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059425
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058882
2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
CID 146059204
3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059418
N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059023
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146059195) is N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CCCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCCCCC3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is JIWOPUMXAFQBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S.C2HF3O2/c1-2-7-21-8-11-23(12-9-21)34(32,33)28-24-20-22(26(31)30-16-5-3-4-6-17-30)10-13-25(24)29-18-14-27-15-19-29;3-2(4,5)1(6)7/h8-13,20,27-28H,2-7,14-19H2,1H3;(H,6,7).
What are the key properties of N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 598.69 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).