5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole

C38H43IN7O9S2- — CID 175195440

IUPAC5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(N(CCNC(=O)OC(C)(C)C)S(=O)[O-])ccc(I)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C38H44IN7O9S2/c1-38(2,3)55-37(47)40-21-22-46(56(48)49)33-20-19-32(39)34(36-41-42-43-45(36)25-28-11-17-31(54-6)18-12-28)35(33)57(50,51)44(23-26-7-13-29(52-4)14-8-26)24-27-9-15-30(53-5)16-10-27/h7-20H,21-25H2,1-6H3,(H,40,47)(H,48,49)/p-1
InChIKeyZKTLAJFGMAVHIH-UHFFFAOYSA-M
MW932.84 g/mol
LogP5.54
Rot. Bonds17

About 5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole

5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole (PubChem CID 175195440) has the molecular formula C38H43IN7O9S2- and a molecular weight of 932.84 g/mol. Its IUPAC name is 5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole
PubChem CID175195440
Molecular FormulaC38H43IN7O9S2-
Molecular Weight932.84 g/mol
Exact Mass932.16
IUPAC Name5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(N(CCNC(=O)OC(C)(C)C)S(=O)[O-])ccc(I)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C38H44IN7O9S2/c1-38(2,3)55-37(47)40-21-22-46(56(48)49)33-20-19-32(39)34(36-41-42-43-45(36)25-28-11-17-31(54-6)18-12-28)35(33)57(50,51)44(23-26-7-13-29(52-4)14-8-26)24-27-9-15-30(53-5)16-10-27/h7-20H,21-25H2,1-6H3,(H,40,47)(H,48,49)/p-1
InChIKeyZKTLAJFGMAVHIH-UHFFFAOYSA-M
XLogP5.54
TPSA190.37 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.84
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole?
The IUPAC name of 5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole (CID 175195440) is 5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole.
What is the SMILES notation for 5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole?
The canonical SMILES for 5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(N(CCNC(=O)OC(C)(C)C)S(=O)[O-])ccc(I)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole?
The InChIKey is ZKTLAJFGMAVHIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H44IN7O9S2/c1-38(2,3)55-37(47)40-21-22-46(56(48)49)33-20-19-32(39)34(36-41-42-43-45(36)25-28-11-17-31(54-6)18-12-28)35(33)57(50,51)44(23-26-7-13-29(52-4)14-8-26)24-27-9-15-30(53-5)16-10-27/h7-20H,21-25H2,1-6H3,(H,40,47)(H,48,49)/p-1.
What are the key properties of 5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole?
5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole has a molecular weight of 932.84 g/mol, XLogP of 5.54, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-6-iodo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-sulfinatoamino]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole is sourced from PubChem (CID 175195440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).