N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide

C24H33FN4O3S — CID 43074877

IUPACN-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCC(C)C(CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N(C)C
InChIInChI=1S/C24H33FN4O3S/c1-18(2)23(27(3)4)17-26-24(30)19-6-5-7-22(16-19)33(31,32)29-14-12-28(13-15-29)21-10-8-20(25)9-11-21/h5-11,16,18,23H,12-15,17H2,1-4H3,(H,26,30)
InChIKeyZXEVHGVHKRDTIL-UHFFFAOYSA-N
MW476.62 g/mol
LogP2.65
Rot. Bonds8

About N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide

N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide (PubChem CID 43074877) has the molecular formula C24H33FN4O3S and a molecular weight of 476.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
PubChem CID43074877
Molecular FormulaC24H33FN4O3S
Molecular Weight476.62 g/mol
Exact Mass476.23
IUPAC NameN-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCC(C)C(CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N(C)C
InChIInChI=1S/C24H33FN4O3S/c1-18(2)23(27(3)4)17-26-24(30)19-6-5-7-22(16-19)33(31,32)29-14-12-28(13-15-29)21-10-8-20(25)9-11-21/h5-11,16,18,23H,12-15,17H2,1-4H3,(H,26,30)
InChIKeyZXEVHGVHKRDTIL-UHFFFAOYSA-N
XLogP2.65
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)-3-methylbutyl]-3-morpholin-4-ylsulfonylbenzamide
CID 42940229
N-ethyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 51156302
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(3-phenylpropyl)benzamide
CID 27647131
N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 55329281
ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000094
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(1-pyridin-4-ylethyl)benzamide
CID 112761324
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 4879686
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(2-methylphenyl)benzamide
CID 42991837
N-(4-fluoro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 26239928
N-(3-ethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 42965111
propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000036
[2-(butan-2-ylamino)-2-oxoethyl] 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 42964897

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide (CID 43074877) is N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide is CC(C)C(CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N(C)C.
What is the InChIKey of N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The InChIKey is ZXEVHGVHKRDTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3S/c1-18(2)23(27(3)4)17-26-24(30)19-6-5-7-22(16-19)33(31,32)29-14-12-28(13-15-29)21-10-8-20(25)9-11-21/h5-11,16,18,23H,12-15,17H2,1-4H3,(H,26,30).
What are the key properties of N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide has a molecular weight of 476.62 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 43074877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).