[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid

C45H49BrN8O11S2 — CID 135311394

IUPAC[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC(CNC(=O)O)COC3CCCCO3)ccc(-c3cccc(Br)n3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C45H49BrN8O11S2/c1-61-34-16-10-30(11-17-34)26-53(27-31-12-18-35(62-2)19-13-31)67(59,60)43-39(66(57,58)51-33(25-47-45(55)56)29-65-41-9-4-5-24-64-41)23-22-37(38-7-6-8-40(46)48-38)42(43)44-49-52-54(50-44)28-32-14-20-36(63-3)21-15-32/h6-8,10-23,33,41,47,51H,4-5,9,24-29H2,1-3H3,(H,55,56)
InChIKeyQMJQTNLHVFZETH-UHFFFAOYSA-N
MW1021.97 g/mol
LogP6.09
Rot. Bonds21

About [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid

[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid (PubChem CID 135311394) has the molecular formula C45H49BrN8O11S2 and a molecular weight of 1021.97 g/mol. Its IUPAC name is [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid.

Molecular Properties

Compound Name[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid
PubChem CID135311394
Molecular FormulaC45H49BrN8O11S2
Molecular Weight1021.97 g/mol
Exact Mass1020.21
IUPAC Name[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC(CNC(=O)O)COC3CCCCO3)ccc(-c3cccc(Br)n3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C45H49BrN8O11S2/c1-61-34-16-10-30(11-17-34)26-53(27-31-12-18-35(62-2)19-13-31)67(59,60)43-39(66(57,58)51-33(25-47-45(55)56)29-65-41-9-4-5-24-64-41)23-22-37(38-7-6-8-40(46)48-38)42(43)44-49-52-54(50-44)28-32-14-20-36(63-3)21-15-32/h6-8,10-23,33,41,47,51H,4-5,9,24-29H2,1-3H3,(H,55,56)
InChIKeyQMJQTNLHVFZETH-UHFFFAOYSA-N
XLogP6.09
TPSA235.52 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.97
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid?
The IUPAC name of [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid (CID 135311394) is [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid.
What is the SMILES notation for [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid?
The canonical SMILES for [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC(CNC(=O)O)COC3CCCCO3)ccc(-c3cccc(Br)n3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid?
The InChIKey is QMJQTNLHVFZETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49BrN8O11S2/c1-61-34-16-10-30(11-17-34)26-53(27-31-12-18-35(62-2)19-13-31)67(59,60)43-39(66(57,58)51-33(25-47-45(55)56)29-65-41-9-4-5-24-64-41)23-22-37(38-7-6-8-40(46)48-38)42(43)44-49-52-54(50-44)28-32-14-20-36(63-3)21-15-32/h6-8,10-23,33,41,47,51H,4-5,9,24-29H2,1-3H3,(H,55,56).
What are the key properties of [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid?
[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid has a molecular weight of 1021.97 g/mol, XLogP of 6.09, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-(oxan-2-yloxy)propyl]carbamic acid is sourced from PubChem (CID 135311394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).