N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide

C19H21ClFN3O3S — CID 39008817

IUPACN-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H21ClFN3O3S/c1-28(26,27)22-17-6-3-14(4-7-17)19(25)24-10-8-23(9-11-24)13-15-2-5-16(21)12-18(15)20/h2-7,12,22H,8-11,13H2,1H3
InChIKeyLBKFTVANTMLOSU-UHFFFAOYSA-N
MW425.91 g/mol
LogP2.81
Rot. Bonds5

About N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide

N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 39008817) has the molecular formula C19H21ClFN3O3S and a molecular weight of 425.91 g/mol. Its IUPAC name is N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID39008817
Molecular FormulaC19H21ClFN3O3S
Molecular Weight425.91 g/mol
Exact Mass425.10
IUPAC NameN-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H21ClFN3O3S/c1-28(26,27)22-17-6-3-14(4-7-17)19(25)24-10-8-23(9-11-24)13-15-2-5-16(21)12-18(15)20/h2-7,12,22H,8-11,13H2,1H3
InChIKeyLBKFTVANTMLOSU-UHFFFAOYSA-N
XLogP2.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
N-[4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46510071
4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 34820558
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 17249551
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 34821856
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 19291042
4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide
CID 17249741
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 22194491
2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504583
N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide
CID 39011050
(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119853350
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 56817573

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide (CID 39008817) is N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1.
What is the InChIKey of N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is LBKFTVANTMLOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3S/c1-28(26,27)22-17-6-3-14(4-7-17)19(25)24-10-8-23(9-11-24)13-15-2-5-16(21)12-18(15)20/h2-7,12,22H,8-11,13H2,1H3.
What are the key properties of N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 425.91 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 39008817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).