3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide

C18H15Cl2FN2O2S — CID 20963907

IUPAC3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1cccn1Cc1ccc(Cl)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H15Cl2FN2O2S/c19-14-5-3-13(4-6-14)12-23-9-1-2-15(23)11-22-26(24,25)16-7-8-18(21)17(20)10-16/h1-10,22H,11-12H2
InChIKeyORTMCTGQZMBPKC-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.46
Rot. Bonds6

About 3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide

3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 20963907) has the molecular formula C18H15Cl2FN2O2S and a molecular weight of 413.30 g/mol. Its IUPAC name is 3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide
PubChem CID20963907
Molecular FormulaC18H15Cl2FN2O2S
Molecular Weight413.30 g/mol
Exact Mass412.02
IUPAC Name3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1cccn1Cc1ccc(Cl)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H15Cl2FN2O2S/c19-14-5-3-13(4-6-14)12-23-9-1-2-15(23)11-22-26(24,25)16-7-8-18(21)17(20)10-16/h1-10,22H,11-12H2
InChIKeyORTMCTGQZMBPKC-UHFFFAOYSA-N
XLogP4.46
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide
CID 53000346
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 20963896
N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide
CID 53000302
3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide
CID 53000353
3-chloro-4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 24581072
3-chloro-N-[(2-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 3348028
4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 115330027
3-chloro-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 25039269
N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 3752569
3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 51320337
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 20963866

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide (CID 20963907) is 3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCc1cccn1Cc1ccc(Cl)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is ORTMCTGQZMBPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O2S/c19-14-5-3-13(4-6-14)12-23-9-1-2-15(23)11-22-26(24,25)16-7-8-18(21)17(20)10-16/h1-10,22H,11-12H2.
What are the key properties of 3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 413.30 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 20963907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).