N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C30H41F3N4O5S — CID 146059023

IUPACN-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H40N4O3S.C2HF3O2/c1-3-4-18-31(2)28(33)24-12-15-27(32-19-16-29-17-20-32)26(21-24)30-36(34,35)25-13-10-23(11-14-25)22-8-6-5-7-9-22;3-2(4,5)1(6)7/h10-15,21-22,29-30H,3-9,16-20H2,1-2H3;(H,6,7)
InChIKeyHWFKHUULLIPECE-UHFFFAOYSA-N
MW626.74 g/mol
LogP5.45
Rot. Bonds9

About N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059023) has the molecular formula C30H41F3N4O5S and a molecular weight of 626.74 g/mol. Its IUPAC name is N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059023
Molecular FormulaC30H41F3N4O5S
Molecular Weight626.74 g/mol
Exact Mass626.27
IUPAC NameN-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H40N4O3S.C2HF3O2/c1-3-4-18-31(2)28(33)24-12-15-27(32-19-16-29-17-20-32)26(21-24)30-36(34,35)25-13-10-23(11-14-25)22-8-6-5-7-9-22;3-2(4,5)1(6)7/h10-15,21-22,29-30H,3-9,16-20H2,1-2H3;(H,6,7)
InChIKeyHWFKHUULLIPECE-UHFFFAOYSA-N
XLogP5.45
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.74
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059418
N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059145
N-butyl-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059016
N-butyl-N-methyl-4-piperazin-1-yl-3-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
CID 46333391
3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide
CID 46333723
3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058935
3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058882
N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333635
N-[2-(diethylamino)-2-oxoethyl]-3-[(4-methoxyphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058910
N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146059195
3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059083
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059023) is N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is CCCCN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HWFKHUULLIPECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3S.C2HF3O2/c1-3-4-18-31(2)28(33)24-12-15-27(32-19-16-29-17-20-32)26(21-24)30-36(34,35)25-13-10-23(11-14-25)22-8-6-5-7-9-22;3-2(4,5)1(6)7/h10-15,21-22,29-30H,3-9,16-20H2,1-2H3;(H,6,7).
What are the key properties of N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.74 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).