2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide

C26H23FN4O4S — CID 18753782

IUPAC2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4S(N)(=O)=O)cc2F)NC3)cc1
InChIInChI=1S/C26H23FN4O4S/c1-35-18-9-7-17(8-10-18)31-15-30-23-14-29-22(13-24(32)26(23)31)20-11-6-16(12-21(20)27)19-4-2-3-5-25(19)36(28,33)34/h2-12,15,22,29H,13-14H2,1H3,(H2,28,33,34)
InChIKeyRLWUNOQURVRERR-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.75
Rot. Bonds5

About 2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide

2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide (PubChem CID 18753782) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide
PubChem CID18753782
Molecular FormulaC26H23FN4O4S
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC Name2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4S(N)(=O)=O)cc2F)NC3)cc1
InChIInChI=1S/C26H23FN4O4S/c1-35-18-9-7-17(8-10-18)31-15-30-23-14-29-22(13-24(32)26(23)31)20-11-6-16(12-21(20)27)19-4-2-3-5-25(19)36(28,33)34/h2-12,15,22,29H,13-14H2,1H3,(H2,28,33,34)
InChIKeyRLWUNOQURVRERR-UHFFFAOYSA-N
XLogP3.75
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide (CID 18753782) is 2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide is COc1ccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4S(N)(=O)=O)cc2F)NC3)cc1.
What is the InChIKey of 2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide?
The InChIKey is RLWUNOQURVRERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-35-18-9-7-17(8-10-18)31-15-30-23-14-29-22(13-24(32)26(23)31)20-11-6-16(12-21(20)27)19-4-2-3-5-25(19)36(28,33)34/h2-12,15,22,29H,13-14H2,1H3,(H2,28,33,34).
What are the key properties of 2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide?
2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 506.56 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[1-(4-methoxyphenyl)-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 18753782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).