[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C44H42ClN7O11S3 — CID 135311271

IUPAC[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)Cl)ccc(-c3cccc4sc(N(C(=O)O)C(=O)OC(C)(C)C)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C44H42ClN7O11S3/c1-44(2,3)63-43(55)52(42(53)54)41-46-38-34(8-7-9-35(38)64-41)33-22-23-36(65(45,56)57)39(37(33)40-47-49-51(48-40)26-29-14-20-32(62-6)21-15-29)66(58,59)50(24-27-10-16-30(60-4)17-11-27)25-28-12-18-31(61-5)19-13-28/h7-23H,24-26H2,1-6H3,(H,53,54)
InChIKeyJXNSXQOOHSGXMX-UHFFFAOYSA-N
MW976.51 g/mol
LogP8.43
Rot. Bonds15

About [4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 135311271) has the molecular formula C44H42ClN7O11S3 and a molecular weight of 976.51 g/mol. Its IUPAC name is [4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID135311271
Molecular FormulaC44H42ClN7O11S3
Molecular Weight976.51 g/mol
Exact Mass975.18
IUPAC Name[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)Cl)ccc(-c3cccc4sc(N(C(=O)O)C(=O)OC(C)(C)C)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C44H42ClN7O11S3/c1-44(2,3)63-43(55)52(42(53)54)41-46-38-34(8-7-9-35(38)64-41)33-22-23-36(65(45,56)57)39(37(33)40-47-49-51(48-40)26-29-14-20-32(62-6)21-15-29)66(58,59)50(24-27-10-16-30(60-4)17-11-27)25-28-12-18-31(61-5)19-13-28/h7-23H,24-26H2,1-6H3,(H,53,54)
InChIKeyJXNSXQOOHSGXMX-UHFFFAOYSA-N
XLogP8.43
TPSA222.54 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.51
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze [4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 135311271) is [4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)Cl)ccc(-c3cccc4sc(N(C(=O)O)C(=O)OC(C)(C)C)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of [4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is JXNSXQOOHSGXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42ClN7O11S3/c1-44(2,3)63-43(55)52(42(53)54)41-46-38-34(8-7-9-35(38)64-41)33-22-23-36(65(45,56)57)39(37(33)40-47-49-51(48-40)26-29-14-20-32(62-6)21-15-29)66(58,59)50(24-27-10-16-30(60-4)17-11-27)25-28-12-18-31(61-5)19-13-28/h7-23H,24-26H2,1-6H3,(H,53,54).
What are the key properties of [4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 976.51 g/mol, XLogP of 8.43, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 135311271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).