N-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C32H29FN4O5S — CID 123548679

IUPACN-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCNC(O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5ccc(OC)cc5)c4c3)cc12
InChIInChI=1S/C32H29FN4O5S/c1-34-32(38)30-25-16-24(20-7-14-26-28(15-20)37(18-35-26)22-10-12-23(41-3)13-11-22)27(36(2)43(4,39)40)17-29(25)42-31(30)19-5-8-21(33)9-6-19/h5-18,32,34,38H,1-4H3
InChIKeyYSQSHZVDKYZSBD-UHFFFAOYSA-N
MW600.67 g/mol
LogP5.86
Rot. Bonds8

About N-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 123548679) has the molecular formula C32H29FN4O5S and a molecular weight of 600.67 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
PubChem CID123548679
Molecular FormulaC32H29FN4O5S
Molecular Weight600.67 g/mol
Exact Mass600.18
IUPAC NameN-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCNC(O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5ccc(OC)cc5)c4c3)cc12
InChIInChI=1S/C32H29FN4O5S/c1-34-32(38)30-25-16-24(20-7-14-26-28(15-20)37(18-35-26)22-10-12-23(41-3)13-11-22)27(36(2)43(4,39)40)17-29(25)42-31(30)19-5-8-21(33)9-6-19/h5-18,32,34,38H,1-4H3
InChIKeyYSQSHZVDKYZSBD-UHFFFAOYSA-N
XLogP5.86
TPSA109.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 123548679) is N-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CNC(O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5ccc(OC)cc5)c4c3)cc12.
What is the InChIKey of N-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is YSQSHZVDKYZSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O5S/c1-34-32(38)30-25-16-24(20-7-14-26-28(15-20)37(18-35-26)22-10-12-23(41-3)13-11-22)27(36(2)43(4,39)40)17-29(25)42-31(30)19-5-8-21(33)9-6-19/h5-18,32,34,38H,1-4H3.
What are the key properties of N-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
N-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 600.67 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123548679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).