(4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate

C37H35N5O6S — CID 10305304

IUPAC(4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
SMILESCOc1ccc(COC(=O)/N=C(\N)c2cccc(NN(Cc3ccccc3)C(=O)Nc3ccc(-c4ccccc4S(C)(=O)=O)cc3)c2)cc1
InChIInChI=1S/C37H35N5O6S/c1-47-32-21-15-27(16-22-32)25-48-37(44)40-35(38)29-11-8-12-31(23-29)41-42(24-26-9-4-3-5-10-26)36(43)39-30-19-17-28(18-20-30)33-13-6-7-14-34(33)49(2,45)46/h3-23,41H,24-25H2,1-2H3,(H,39,43)(H2,38,40,44)
InChIKeyDMQKWZKNNJIUON-UHFFFAOYSA-N
MW677.78 g/mol
LogP6.87
Rot. Bonds11

About (4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate

(4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate (PubChem CID 10305304) has the molecular formula C37H35N5O6S and a molecular weight of 677.78 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
PubChem CID10305304
Molecular FormulaC37H35N5O6S
Molecular Weight677.78 g/mol
Exact Mass677.23
IUPAC Name(4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
SMILESCOc1ccc(COC(=O)/N=C(\N)c2cccc(NN(Cc3ccccc3)C(=O)Nc3ccc(-c4ccccc4S(C)(=O)=O)cc3)c2)cc1
InChIInChI=1S/C37H35N5O6S/c1-47-32-21-15-27(16-22-32)25-48-37(44)40-35(38)29-11-8-12-31(23-29)41-42(24-26-9-4-3-5-10-26)36(43)39-30-19-17-28(18-20-30)33-13-6-7-14-34(33)49(2,45)46/h3-23,41H,24-25H2,1-2H3,(H,39,43)(H2,38,40,44)
InChIKeyDMQKWZKNNJIUON-UHFFFAOYSA-N
XLogP6.87
TPSA152.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.78
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate?
The IUPAC name of (4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate (CID 10305304) is (4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate is COc1ccc(COC(=O)/N=C(\N)c2cccc(NN(Cc3ccccc3)C(=O)Nc3ccc(-c4ccccc4S(C)(=O)=O)cc3)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate?
The InChIKey is DMQKWZKNNJIUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O6S/c1-47-32-21-15-27(16-22-32)25-48-37(44)40-35(38)29-11-8-12-31(23-29)41-42(24-26-9-4-3-5-10-26)36(43)39-30-19-17-28(18-20-30)33-13-6-7-14-34(33)49(2,45)46/h3-23,41H,24-25H2,1-2H3,(H,39,43)(H2,38,40,44).
What are the key properties of (4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate?
(4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate has a molecular weight of 677.78 g/mol, XLogP of 6.87, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 10305304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).