4-chloro-3-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

About 4-chloro-3-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 137409598) has the molecular formula C24H19ClF3NO6S and a molecular weight of 541.93 g/mol. Its IUPAC name is 4-chloro-3-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name	4-chloro-3-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID	137409598
Molecular Formula	C24H19ClF3NO6S
Molecular Weight	541.93 g/mol
Exact Mass	541.06
IUPAC Name	4-chloro-3-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILES	O=C1OC[C@@]2(CC3CCC4C(C42)C3S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)O1
InChI	InChI=1S/C24H19ClF3NO6S/c25-14-4-2-10(22(30)29-12-6-15(26)20(28)16(27)7-12)5-17(14)36(32,33)21-11-1-3-13-18(21)19(13)24(8-11)9-34-23(31)35-24/h2,4-7,11,13,18-19,21H,1,3,8-9H2,(H,29,30)/t11?,13?,18?,19?,21?,24-/m1/s1
InChIKey	VAZRUYOSVGYBAS-TVCJOYNVSA-N
XLogP	4.73
TPSA	98.77 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.93
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (CID 137409598) is 4-chloro-3-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is O=C1OC[C@@]2(CC3CCC4C(C42)C3S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)O1.

What is the InChIKey of 4-chloro-3-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is VAZRUYOSVGYBAS-TVCJOYNVSA-N. The full InChI is InChI=1S/C24H19ClF3NO6S/c25-14-4-2-10(22(30)29-12-6-15(26)20(28)16(27)7-12)5-17(14)36(32,33)21-11-1-3-13-18(21)19(13)24(8-11)9-34-23(31)35-24/h2,4-7,11,13,18-19,21H,1,3,8-9H2,(H,29,30)/t11?,13?,18?,19?,21?,24-/m1/s1.

What are the key properties of 4-chloro-3-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 541.93 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 137409598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).