1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide

C18H21ClFN3O2S — CID 99971656

IUPAC1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide
SMILESCN1CCN(c2ccc(NS(=O)(=O)Cc3c(F)cccc3Cl)cc2)CC1
InChIInChI=1S/C18H21ClFN3O2S/c1-22-9-11-23(12-10-22)15-7-5-14(6-8-15)21-26(24,25)13-16-17(19)3-2-4-18(16)20/h2-8,21H,9-13H2,1H3
InChIKeyYWHKRGDWIOQXEL-UHFFFAOYSA-N
MW397.90 g/mol
LogP3.17
Rot. Bonds5

About 1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide

1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide (PubChem CID 99971656) has the molecular formula C18H21ClFN3O2S and a molecular weight of 397.90 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide
PubChem CID99971656
Molecular FormulaC18H21ClFN3O2S
Molecular Weight397.90 g/mol
Exact Mass397.10
IUPAC Name1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide
SMILESCN1CCN(c2ccc(NS(=O)(=O)Cc3c(F)cccc3Cl)cc2)CC1
InChIInChI=1S/C18H21ClFN3O2S/c1-22-9-11-23(12-10-22)15-7-5-14(6-8-15)21-26(24,25)13-16-17(19)3-2-4-18(16)20/h2-8,21H,9-13H2,1H3
InChIKeyYWHKRGDWIOQXEL-UHFFFAOYSA-N
XLogP3.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide
CID 2738598
N-{3-[Benzyl-(2-chloro-benzyl)-amino]-2-methyl-phenyl}-methanesulfonamide
CID 18512087
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-(2-chlorophenyl)-N-cyclobutylmethanesulfonamide
CID 71612302
N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
CID 90200830
1-(3-Chlorophenyl)-4-[(2-phenylvinyl)sulfonyl]piperazine
CID 2138975
4-chloro-N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738592
2-chloro-4-fluoro-N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738595
(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-isopentylpiperidine-3-sulfonamide
CID 46216705
(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-isobutylpiperidine-3-sulfonamide
CID 46216706
N-(((3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)methyl)propane-1-sulfonamide
CID 46229827
1-[4-[4-[[(3S,6R)-6-(2-chlorophenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone
CID 155545976
Styryl[4-(4-fluorophenyl)piperazino] sulfone
CID 882266

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide (CID 99971656) is 1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide is CN1CCN(c2ccc(NS(=O)(=O)Cc3c(F)cccc3Cl)cc2)CC1.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide?
The InChIKey is YWHKRGDWIOQXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O2S/c1-22-9-11-23(12-10-22)15-7-5-14(6-8-15)21-26(24,25)13-16-17(19)3-2-4-18(16)20/h2-8,21H,9-13H2,1H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide?
1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide has a molecular weight of 397.90 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 99971656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).