N-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide

C29H33ClN6O7S — CID 87371658

IUPACN-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide
SMILESCC[N+]([O-])(CC)/N=N\OCOC(=O)c1ccc(CNS(=O)(=O)c2cc(C(=O)NN3c4ccccc4C[C@H]3C)ccc2Cl)cc1
InChIInChI=1S/C29H33ClN6O7S/c1-4-36(39,5-2)33-34-43-19-42-29(38)22-12-10-21(11-13-22)18-31-44(40,41)27-17-24(14-15-25(27)30)28(37)32-35-20(3)16-23-8-6-7-9-26(23)35/h6-15,17,20,31H,4-5,16,18-19H2,1-3H3,(H,32,37)/b34-33-/t20-/m1/s1
InChIKeyBESAJYFGWOVNAW-YUZHXUEKSA-N
MW645.14 g/mol
LogP4.68
Rot. Bonds13

About N-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide

N-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide (PubChem CID 87371658) has the molecular formula C29H33ClN6O7S and a molecular weight of 645.14 g/mol. Its IUPAC name is N-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide.

Molecular Properties

Compound NameN-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide
PubChem CID87371658
Molecular FormulaC29H33ClN6O7S
Molecular Weight645.14 g/mol
Exact Mass644.18
IUPAC NameN-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide
SMILESCC[N+]([O-])(CC)/N=N\OCOC(=O)c1ccc(CNS(=O)(=O)c2cc(C(=O)NN3c4ccccc4C[C@H]3C)ccc2Cl)cc1
InChIInChI=1S/C29H33ClN6O7S/c1-4-36(39,5-2)33-34-43-19-42-29(38)22-12-10-21(11-13-22)18-31-44(40,41)27-17-24(14-15-25(27)30)28(37)32-35-20(3)16-23-8-6-7-9-26(23)35/h6-15,17,20,31H,4-5,16,18-19H2,1-3H3,(H,32,37)/b34-33-/t20-/m1/s1
InChIKeyBESAJYFGWOVNAW-YUZHXUEKSA-N
XLogP4.68
TPSA161.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.14
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide?
The IUPAC name of N-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide (CID 87371658) is N-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide.
What is the SMILES notation for N-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide?
The canonical SMILES for N-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide is CC[N+]([O-])(CC)/N=N\OCOC(=O)c1ccc(CNS(=O)(=O)c2cc(C(=O)NN3c4ccccc4C[C@H]3C)ccc2Cl)cc1.
What is the InChIKey of N-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide?
The InChIKey is BESAJYFGWOVNAW-YUZHXUEKSA-N. The full InChI is InChI=1S/C29H33ClN6O7S/c1-4-36(39,5-2)33-34-43-19-42-29(38)22-12-10-21(11-13-22)18-31-44(40,41)27-17-24(14-15-25(27)30)28(37)32-35-20(3)16-23-8-6-7-9-26(23)35/h6-15,17,20,31H,4-5,16,18-19H2,1-3H3,(H,32,37)/b34-33-/t20-/m1/s1.
What are the key properties of N-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide?
N-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide has a molecular weight of 645.14 g/mol, XLogP of 4.68, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[[[2-chloro-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]carbamoyl]phenyl]sulfonylamino]methyl]benzoyl]oxymethoxydiazenyl]-N-ethylethanamine oxide is sourced from PubChem (CID 87371658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).