N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide

C21H25ClFN3O3S — CID 55334658

IUPACN-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCCC(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H25ClFN3O3S/c1-3-15(2)24-21(27)16-4-9-19(22)20(14-16)30(28,29)26-12-10-25(11-13-26)18-7-5-17(23)6-8-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)
InChIKeyILNFPHYKPZZJIP-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.52
Rot. Bonds6

About N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide

N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide (PubChem CID 55334658) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
PubChem CID55334658
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC NameN-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCCC(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H25ClFN3O3S/c1-3-15(2)24-21(27)16-4-9-19(22)20(14-16)30(28,29)26-12-10-25(11-13-26)18-7-5-17(23)6-8-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)
InChIKeyILNFPHYKPZZJIP-UHFFFAOYSA-N
XLogP3.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-propylbenzamide
CID 27256223
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 3262769
propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 43004486
propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000034
4-chloro-N-(5-methylhexan-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 42904495
4-chloro-N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18166551
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride
CID 53350574
3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide
CID 41032131
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
N-butan-2-yl-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 46584081
(2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 41259616
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8923234

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide (CID 55334658) is N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide is CCC(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The InChIKey is ILNFPHYKPZZJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3S/c1-3-15(2)24-21(27)16-4-9-19(22)20(14-16)30(28,29)26-12-10-25(11-13-26)18-7-5-17(23)6-8-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27).
What are the key properties of N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide has a molecular weight of 453.97 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 55334658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).