2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide

C30H30ClF4N3O5S — CID 156855508

IUPAC2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESCS(=O)(=O)NC1CCC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC(F)F)c3F)O2)CC1
InChIInChI=1S/C30H30ClF4N3O5S/c1-44(40,41)38-18-9-7-17(8-10-18)37-15-30(16-5-3-2-4-6-16)14-20-23(43-30)13-21(32)26(31)24(20)25-19(28(36)39)11-12-22(27(25)33)42-29(34)35/h2-6,11-13,17-18,29,37-38H,7-10,14-15H2,1H3,(H2,36,39)/t17?,18?,30-/m1/s1
InChIKeyDGMKGNHZXYNEON-XHFDMLQWSA-N
MW656.10 g/mol
LogP5.27
Rot. Bonds10

About 2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide

2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (PubChem CID 156855508) has the molecular formula C30H30ClF4N3O5S and a molecular weight of 656.10 g/mol. Its IUPAC name is 2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.

Molecular Properties

Compound Name2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
PubChem CID156855508
Molecular FormulaC30H30ClF4N3O5S
Molecular Weight656.10 g/mol
Exact Mass655.15
IUPAC Name2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESCS(=O)(=O)NC1CCC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC(F)F)c3F)O2)CC1
InChIInChI=1S/C30H30ClF4N3O5S/c1-44(40,41)38-18-9-7-17(8-10-18)37-15-30(16-5-3-2-4-6-16)14-20-23(43-30)13-21(32)26(31)24(20)25-19(28(36)39)11-12-22(27(25)33)42-29(34)35/h2-6,11-13,17-18,29,37-38H,7-10,14-15H2,1H3,(H2,36,39)/t17?,18?,30-/m1/s1
InChIKeyDGMKGNHZXYNEON-XHFDMLQWSA-N
XLogP5.27
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.10
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (CID 156855508) is 2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.
What is the SMILES notation for 2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The canonical SMILES for 2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is CS(=O)(=O)NC1CCC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC(F)F)c3F)O2)CC1.
What is the InChIKey of 2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The InChIKey is DGMKGNHZXYNEON-XHFDMLQWSA-N. The full InChI is InChI=1S/C30H30ClF4N3O5S/c1-44(40,41)38-18-9-7-17(8-10-18)37-15-30(16-5-3-2-4-6-16)14-20-23(43-30)13-21(32)26(31)24(20)25-19(28(36)39)11-12-22(27(25)33)42-29(34)35/h2-6,11-13,17-18,29,37-38H,7-10,14-15H2,1H3,(H2,36,39)/t17?,18?,30-/m1/s1.
What are the key properties of 2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide has a molecular weight of 656.10 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is sourced from PubChem (CID 156855508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).