2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide

C19H21ClFN3O3S — CID 108736084

IUPAC2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(CNC(=O)c3c(F)cccc3Cl)cc2)CC1
InChIInChI=1S/C19H21ClFN3O3S/c1-23-9-11-24(12-10-23)28(26,27)15-7-5-14(6-8-15)13-22-19(25)18-16(20)3-2-4-17(18)21/h2-8H,9-13H2,1H3,(H,22,25)
InChIKeyLLVRFABIQLMJPO-UHFFFAOYSA-N
MW425.91 g/mol
LogP2.35
Rot. Bonds5

About 2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide

2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide (PubChem CID 108736084) has the molecular formula C19H21ClFN3O3S and a molecular weight of 425.91 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
PubChem CID108736084
Molecular FormulaC19H21ClFN3O3S
Molecular Weight425.91 g/mol
Exact Mass425.10
IUPAC Name2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(CNC(=O)c3c(F)cccc3Cl)cc2)CC1
InChIInChI=1S/C19H21ClFN3O3S/c1-23-9-11-24(12-10-23)28(26,27)15-7-5-14(6-8-15)13-22-19(25)18-16(20)3-2-4-17(18)21/h2-8H,9-13H2,1H3,(H,22,25)
InChIKeyLLVRFABIQLMJPO-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-fluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736211
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide
CID 108736474
2,6-difluoro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzamide
CID 51189803
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-2-naphthalen-1-ylacetamide
CID 108736162
2-(2-chloro-6-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 17478720
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate
CID 108736156
2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide
CID 108759133
2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide
CID 108736154
5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide
CID 46593410
3-fluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 17248733
2,6-difluoro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 18571824
(E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
CID 108759157

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide (CID 108736084) is 2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide is CN1CCN(S(=O)(=O)c2ccc(CNC(=O)c3c(F)cccc3Cl)cc2)CC1.
What is the InChIKey of 2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide?
The InChIKey is LLVRFABIQLMJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3S/c1-23-9-11-24(12-10-23)28(26,27)15-7-5-14(6-8-15)13-22-19(25)18-16(20)3-2-4-17(18)21/h2-8H,9-13H2,1H3,(H,22,25).
What are the key properties of 2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide?
2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide has a molecular weight of 425.91 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide is sourced from PubChem (CID 108736084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).