4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

C22H19ClF3NO6S2 — CID 130397457

IUPAC4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CC[C@H]2CC2(COS(=O)O2)C3)c1
InChIInChI=1S/C22H19ClF3NO6S2/c23-15-4-3-11(21(28)27-14-6-16(24)19(26)17(25)7-14)5-18(15)35(30,31)20-12-1-2-13(20)9-22(8-12)10-32-34(29)33-22/h3-7,12-13,20H,1-2,8-10H2,(H,27,28)/t12-,13?,20?,22?,34?/m0/s1
InChIKeyKYTIBPAVZXSTSS-NPPZVUAGSA-N
MW549.98 g/mol
LogP4.34
Rot. Bonds4

About 4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130397457) has the molecular formula C22H19ClF3NO6S2 and a molecular weight of 549.98 g/mol. Its IUPAC name is 4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130397457
Molecular FormulaC22H19ClF3NO6S2
Molecular Weight549.98 g/mol
Exact Mass549.03
IUPAC Name4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CC[C@H]2CC2(COS(=O)O2)C3)c1
InChIInChI=1S/C22H19ClF3NO6S2/c23-15-4-3-11(21(28)27-14-6-16(24)19(26)17(25)7-14)5-18(15)35(30,31)20-12-1-2-13(20)9-22(8-12)10-32-34(29)33-22/h3-7,12-13,20H,1-2,8-10H2,(H,27,28)/t12-,13?,20?,22?,34?/m0/s1
InChIKeyKYTIBPAVZXSTSS-NPPZVUAGSA-N
XLogP4.34
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.98
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 138479749
8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130402223
(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130397399
4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402335
1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide
CID 130397548
4-chloro-3-[[3-(hydroxymethyl)-3-(methylideneamino)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 147456635
4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402370
4-chloro-3-[[3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402372
4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402394
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
4-chloro-3-[[(1S,2S,7R)-2-ethynyl-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 167247007

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (CID 130397457) is 4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CC[C@H]2CC2(COS(=O)O2)C3)c1.
What is the InChIKey of 4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is KYTIBPAVZXSTSS-NPPZVUAGSA-N. The full InChI is InChI=1S/C22H19ClF3NO6S2/c23-15-4-3-11(21(28)27-14-6-16(24)19(26)17(25)7-14)5-18(15)35(30,31)20-12-1-2-13(20)9-22(8-12)10-32-34(29)33-22/h3-7,12-13,20H,1-2,8-10H2,(H,27,28)/t12-,13?,20?,22?,34?/m0/s1.
What are the key properties of 4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 549.98 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130397457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).