N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide

C21H23FN4O4S — CID 24651103

IUPACN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)cc1OC
InChIInChI=1S/C21H23FN4O4S/c1-29-18-10-8-15(13-19(18)30-2)31(27,28)25-14-7-9-17(22)16(12-14)21-24-23-20-6-4-3-5-11-26(20)21/h7-10,12-13,25H,3-6,11H2,1-2H3
InChIKeyRPHOTQDCJXNTPE-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.63
Rot. Bonds6

About N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 24651103) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID24651103
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)cc1OC
InChIInChI=1S/C21H23FN4O4S/c1-29-18-10-8-15(13-19(18)30-2)31(27,28)25-14-7-9-17(22)16(12-14)21-24-23-20-6-4-3-5-11-26(20)21/h7-10,12-13,25H,3-6,11H2,1-2H3
InChIKeyRPHOTQDCJXNTPE-UHFFFAOYSA-N
XLogP3.63
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide (CID 24651103) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)cc1OC.
What is the InChIKey of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is RPHOTQDCJXNTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4S/c1-29-18-10-8-15(13-19(18)30-2)31(27,28)25-14-7-9-17(22)16(12-14)21-24-23-20-6-4-3-5-11-26(20)21/h7-10,12-13,25H,3-6,11H2,1-2H3.
What are the key properties of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide?
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 446.50 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 24651103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).