6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

C32H30FN7O5S2 — CID 118265881

IUPAC6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(CNc2nc3c(-c4ccc(C(F)CO)c(S(N)(=O)=O)c4-c4nnn(Cc5ccc(OC)cc5)n4)cccc3s2)cc1
InChIInChI=1S/C32H30FN7O5S2/c1-44-21-10-6-19(7-11-21)16-35-32-36-29-24(4-3-5-27(29)46-32)23-14-15-25(26(33)18-41)30(47(34,42)43)28(23)31-37-39-40(38-31)17-20-8-12-22(45-2)13-9-20/h3-15,26,41H,16-18H2,1-2H3,(H,35,36)(H2,34,42,43)
InChIKeyYCTBUMJJEREKII-UHFFFAOYSA-N
MW675.77 g/mol
LogP4.94
Rot. Bonds12

About 6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (PubChem CID 118265881) has the molecular formula C32H30FN7O5S2 and a molecular weight of 675.77 g/mol. Its IUPAC name is 6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
PubChem CID118265881
Molecular FormulaC32H30FN7O5S2
Molecular Weight675.77 g/mol
Exact Mass675.17
IUPAC Name6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(CNc2nc3c(-c4ccc(C(F)CO)c(S(N)(=O)=O)c4-c4nnn(Cc5ccc(OC)cc5)n4)cccc3s2)cc1
InChIInChI=1S/C32H30FN7O5S2/c1-44-21-10-6-19(7-11-21)16-35-32-36-29-24(4-3-5-27(29)46-32)23-14-15-25(26(33)18-41)30(47(34,42)43)28(23)31-37-39-40(38-31)17-20-8-12-22(45-2)13-9-20/h3-15,26,41H,16-18H2,1-2H3,(H,35,36)(H2,34,42,43)
InChIKeyYCTBUMJJEREKII-UHFFFAOYSA-N
XLogP4.94
TPSA167.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.77
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The IUPAC name of 6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (CID 118265881) is 6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is COc1ccc(CNc2nc3c(-c4ccc(C(F)CO)c(S(N)(=O)=O)c4-c4nnn(Cc5ccc(OC)cc5)n4)cccc3s2)cc1.
What is the InChIKey of 6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The InChIKey is YCTBUMJJEREKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O5S2/c1-44-21-10-6-19(7-11-21)16-35-32-36-29-24(4-3-5-27(29)46-32)23-14-15-25(26(33)18-41)30(47(34,42)43)28(23)31-37-39-40(38-31)17-20-8-12-22(45-2)13-9-20/h3-15,26,41H,16-18H2,1-2H3,(H,35,36)(H2,34,42,43).
What are the key properties of 6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide has a molecular weight of 675.77 g/mol, XLogP of 4.94, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-fluoro-2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 118265881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).