3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide

C18H17Cl2FN4O2S — CID 71214920

IUPAC3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide
SMILESCCCc1cn(Cc2ccc(F)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C18H17Cl2FN4O2S/c1-2-3-14-11-25(24-22-14)10-12-4-5-13(21)8-18(12)23-28(26,27)15-6-7-16(19)17(20)9-15/h4-9,11,23H,2-3,10H2,1H3
InChIKeyHFPXXDBCLCPUSD-UHFFFAOYSA-N
MW443.33 g/mol
LogP4.53
Rot. Bonds7

About 3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide

3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 71214920) has the molecular formula C18H17Cl2FN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide
PubChem CID71214920
Molecular FormulaC18H17Cl2FN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.04
IUPAC Name3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide
SMILESCCCc1cn(Cc2ccc(F)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C18H17Cl2FN4O2S/c1-2-3-14-11-25(24-22-14)10-12-4-5-13(21)8-18(12)23-28(26,27)15-6-7-16(19)17(20)9-15/h4-9,11,23H,2-3,10H2,1H3
InChIKeyHFPXXDBCLCPUSD-UHFFFAOYSA-N
XLogP4.53
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dichloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 15985912
N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 71214976
3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide
CID 44524286
3,4-dichloro-N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 71450658
3-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 71452487
N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-fluorobenzenesulfonamide
CID 71454247
4-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 71461439
3,4-dichloro-N-[5-fluoro-2-(triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 71461440
N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 71463165
5-(4-chlorophenylsulfonyl)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine
CID 46902383
4-amino-N-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
CID 46946890
4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
CID 46947083

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide (CID 71214920) is 3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide is CCCc1cn(Cc2ccc(F)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of 3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is HFPXXDBCLCPUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN4O2S/c1-2-3-14-11-25(24-22-14)10-12-4-5-13(21)8-18(12)23-28(26,27)15-6-7-16(19)17(20)9-15/h4-9,11,23H,2-3,10H2,1H3.
What are the key properties of 3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide?
3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 443.33 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-fluoro-2-[(4-propyltriazol-1-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 71214920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).