N-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C36H41FN4O5S2 — CID 118121100

IUPACN-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC=Cc1cc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2nccs2)c(F)cc1NCC12CCCN1CC(Cc1ccc(OC)cc1)C2
InChIInChI=1S/C36H41FN4O5S2/c1-5-27-18-34(48(42,43)41(35-38-14-16-47-35)23-28-9-12-30(45-3)19-33(28)46-4)31(37)20-32(27)39-24-36-13-6-15-40(36)22-26(21-36)17-25-7-10-29(44-2)11-8-25/h5,7-12,14,16,18-20,26,39H,1,6,13,15,17,21-24H2,2-4H3
InChIKeyLTSQIXHVSQBKRK-UHFFFAOYSA-N
MW692.88 g/mol
LogP6.86
Rot. Bonds14

About N-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

N-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 118121100) has the molecular formula C36H41FN4O5S2 and a molecular weight of 692.88 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID118121100
Molecular FormulaC36H41FN4O5S2
Molecular Weight692.88 g/mol
Exact Mass692.25
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC=Cc1cc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2nccs2)c(F)cc1NCC12CCCN1CC(Cc1ccc(OC)cc1)C2
InChIInChI=1S/C36H41FN4O5S2/c1-5-27-18-34(48(42,43)41(35-38-14-16-47-35)23-28-9-12-30(45-3)19-33(28)46-4)31(37)20-32(27)39-24-36-13-6-15-40(36)22-26(21-36)17-25-7-10-29(44-2)11-8-25/h5,7-12,14,16,18-20,26,39H,1,6,13,15,17,21-24H2,2-4H3
InChIKeyLTSQIXHVSQBKRK-UHFFFAOYSA-N
XLogP6.86
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.88
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 118121100) is N-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C=Cc1cc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2nccs2)c(F)cc1NCC12CCCN1CC(Cc1ccc(OC)cc1)C2.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is LTSQIXHVSQBKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN4O5S2/c1-5-27-18-34(48(42,43)41(35-38-14-16-47-35)23-28-9-12-30(45-3)19-33(28)46-4)31(37)20-32(27)39-24-36-13-6-15-40(36)22-26(21-36)17-25-7-10-29(44-2)11-8-25/h5,7-12,14,16,18-20,26,39H,1,6,13,15,17,21-24H2,2-4H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
N-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 692.88 g/mol, XLogP of 6.86, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-5-ethenyl-2-fluoro-4-[[2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118121100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).