(Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium

C34H41ClN6O9S — CID 87452399

IUPAC(Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium
SMILESCCN(CC)/[N+]([O-])=N/OCOC(=O)c1ccccc1CN(C(=O)OC(C)(C)C)S(=O)(=O)c1cc(C(=O)NN2c3ccccc3CC2C)ccc1Cl
InChIInChI=1S/C34H41ClN6O9S/c1-7-38(8-2)41(45)37-49-22-48-32(43)27-15-11-9-14-26(27)21-39(33(44)50-34(4,5)6)51(46,47)30-20-25(17-18-28(30)35)31(42)36-40-23(3)19-24-13-10-12-16-29(24)40/h9-18,20,23H,7-8,19,21-22H2,1-6H3,(H,36,42)/b41-37-
InChIKeyPOXJTFXQFYSJPH-PEBWWBBQSA-N
MW745.25 g/mol
LogP5.83
Rot. Bonds13

About (Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium

(Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium (PubChem CID 87452399) has the molecular formula C34H41ClN6O9S and a molecular weight of 745.25 g/mol. Its IUPAC name is (Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium.

Molecular Properties

Compound Name(Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium
PubChem CID87452399
Molecular FormulaC34H41ClN6O9S
Molecular Weight745.25 g/mol
Exact Mass744.23
IUPAC Name(Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium
SMILESCCN(CC)/[N+]([O-])=N/OCOC(=O)c1ccccc1CN(C(=O)OC(C)(C)C)S(=O)(=O)c1cc(C(=O)NN2c3ccccc3CC2C)ccc1Cl
InChIInChI=1S/C34H41ClN6O9S/c1-7-38(8-2)41(45)37-49-22-48-32(43)27-15-11-9-14-26(27)21-39(33(44)50-34(4,5)6)51(46,47)30-20-25(17-18-28(30)35)31(42)36-40-23(3)19-24-13-10-12-16-29(24)40/h9-18,20,23H,7-8,19,21-22H2,1-6H3,(H,36,42)/b41-37-
InChIKeyPOXJTFXQFYSJPH-PEBWWBBQSA-N
XLogP5.83
TPSA173.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.25
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium?
The IUPAC name of (Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium (CID 87452399) is (Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium.
What is the SMILES notation for (Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium?
The canonical SMILES for (Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium is CCN(CC)/[N+]([O-])=N/OCOC(=O)c1ccccc1CN(C(=O)OC(C)(C)C)S(=O)(=O)c1cc(C(=O)NN2c3ccccc3CC2C)ccc1Cl.
What is the InChIKey of (Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium?
The InChIKey is POXJTFXQFYSJPH-PEBWWBBQSA-N. The full InChI is InChI=1S/C34H41ClN6O9S/c1-7-38(8-2)41(45)37-49-22-48-32(43)27-15-11-9-14-26(27)21-39(33(44)50-34(4,5)6)51(46,47)30-20-25(17-18-28(30)35)31(42)36-40-23(3)19-24-13-10-12-16-29(24)40/h9-18,20,23H,7-8,19,21-22H2,1-6H3,(H,36,42)/b41-37-.
What are the key properties of (Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium?
(Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium has a molecular weight of 745.25 g/mol, XLogP of 5.83, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[2-[[[2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]oxymethoxyimino-(diethylamino)-oxidoazanium is sourced from PubChem (CID 87452399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).