2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide

C33H34ClF3N4O7S3 — CID 152826844

IUPAC2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide
SMILESCOc1cc(-n2c(C(C)(C)c3ccc(S(N)(=O)=O)c(Cl)c3)cnc2SCc2c(F)cc(S(=O)(=O)CC(=O)CN3CCOCC3)cc2F)ccc1F
InChIInChI=1S/C33H34ClF3N4O7S3/c1-33(2,20-4-7-30(25(34)12-20)51(38,45)46)31-16-39-32(41(31)21-5-6-26(35)29(13-21)47-3)49-18-24-27(36)14-23(15-28(24)37)50(43,44)19-22(42)17-40-8-10-48-11-9-40/h4-7,12-16H,8-11,17-19H2,1-3H3,(H2,38,45,46)
InChIKeySVGHKXMKOJMRIJ-UHFFFAOYSA-N
MW787.30 g/mol
LogP4.89
Rot. Bonds13

About 2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide

2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide (PubChem CID 152826844) has the molecular formula C33H34ClF3N4O7S3 and a molecular weight of 787.30 g/mol. Its IUPAC name is 2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide
PubChem CID152826844
Molecular FormulaC33H34ClF3N4O7S3
Molecular Weight787.30 g/mol
Exact Mass786.12
IUPAC Name2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide
SMILESCOc1cc(-n2c(C(C)(C)c3ccc(S(N)(=O)=O)c(Cl)c3)cnc2SCc2c(F)cc(S(=O)(=O)CC(=O)CN3CCOCC3)cc2F)ccc1F
InChIInChI=1S/C33H34ClF3N4O7S3/c1-33(2,20-4-7-30(25(34)12-20)51(38,45)46)31-16-39-32(41(31)21-5-6-26(35)29(13-21)47-3)49-18-24-27(36)14-23(15-28(24)37)50(43,44)19-22(42)17-40-8-10-48-11-9-40/h4-7,12-16H,8-11,17-19H2,1-3H3,(H2,38,45,46)
InChIKeySVGHKXMKOJMRIJ-UHFFFAOYSA-N
XLogP4.89
TPSA150.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.30
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide (CID 152826844) is 2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide is COc1cc(-n2c(C(C)(C)c3ccc(S(N)(=O)=O)c(Cl)c3)cnc2SCc2c(F)cc(S(=O)(=O)CC(=O)CN3CCOCC3)cc2F)ccc1F.
What is the InChIKey of 2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide?
The InChIKey is SVGHKXMKOJMRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N4O7S3/c1-33(2,20-4-7-30(25(34)12-20)51(38,45)46)31-16-39-32(41(31)21-5-6-26(35)29(13-21)47-3)49-18-24-27(36)14-23(15-28(24)37)50(43,44)19-22(42)17-40-8-10-48-11-9-40/h4-7,12-16H,8-11,17-19H2,1-3H3,(H2,38,45,46).
What are the key properties of 2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide?
2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide has a molecular weight of 787.30 g/mol, XLogP of 4.89, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[2-[[2,6-difluoro-4-(3-morpholin-4-yl-2-oxopropyl)sulfonylphenyl]methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 152826844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).