N-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide

C21H21ClFN5O2S — CID 139388681

IUPACN-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cncnc2N2CCN(c3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C21H21ClFN5O2S/c1-15-2-5-17(6-3-15)31(29,30)26-19-13-24-14-25-21(19)28-10-8-27(9-11-28)20-7-4-16(22)12-18(20)23/h2-7,12-14,26H,8-11H2,1H3
InChIKeyCZFWELLWCMIEQS-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.70
Rot. Bonds5

About N-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide

N-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide (PubChem CID 139388681) has the molecular formula C21H21ClFN5O2S and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide
PubChem CID139388681
Molecular FormulaC21H21ClFN5O2S
Molecular Weight461.95 g/mol
Exact Mass461.11
IUPAC NameN-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cncnc2N2CCN(c3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C21H21ClFN5O2S/c1-15-2-5-17(6-3-15)31(29,30)26-19-13-24-14-25-21(19)28-10-8-27(9-11-28)20-7-4-16(22)12-18(20)23/h2-7,12-14,26H,8-11H2,1H3
InChIKeyCZFWELLWCMIEQS-UHFFFAOYSA-N
XLogP3.70
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3,4-difluorobenzenesulfonamide
CID 78787086
6-(azepan-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53056795
N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide
CID 169371889
4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46291720
N-(5-fluoro-2-morpholin-4-ylphenyl)-4-methylbenzenesulfonamide
CID 113092748
N-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]-4-methylbenzenesulfonamide
CID 169372198
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3761633
N-[2-[(4-chlorophenyl)sulfonylamino]-4-methylphenyl]-4-methylbenzenesulfonamide
CID 2796859
3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46291882
N-[4-chloro-2-(piperidine-1-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 169371025
4-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoic acid
CID 8501109
N-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide
CID 163288986

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide (CID 139388681) is N-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cncnc2N2CCN(c3ccc(Cl)cc3F)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide?
The InChIKey is CZFWELLWCMIEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2S/c1-15-2-5-17(6-3-15)31(29,30)26-19-13-24-14-25-21(19)28-10-8-27(9-11-28)20-7-4-16(22)12-18(20)23/h2-7,12-14,26H,8-11H2,1H3.
What are the key properties of N-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide?
N-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide has a molecular weight of 461.95 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139388681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).