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

C33H36N6O5S — CID 10211371

IUPAC2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
SMILESCN(C)CCOC(=O)/N=C(\N)c1cccc(NN(Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C33H36N6O5S/c1-38(2)20-21-44-33(41)36-31(34)26-12-9-13-28(22-26)37-39(23-24-10-5-4-6-11-24)32(40)35-27-18-16-25(17-19-27)29-14-7-8-15-30(29)45(3,42)43/h4-19,22,37H,20-21,23H2,1-3H3,(H,35,40)(H2,34,36,41)
InChIKeyBQQCELOCBUQHHY-UHFFFAOYSA-N
MW628.75 g/mol
LogP5.22
Rot. Bonds11

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

2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate (PubChem CID 10211371) has the molecular formula C33H36N6O5S and a molecular weight of 628.75 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
PubChem CID10211371
Molecular FormulaC33H36N6O5S
Molecular Weight628.75 g/mol
Exact Mass628.25
IUPAC Name2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
SMILESCN(C)CCOC(=O)/N=C(\N)c1cccc(NN(Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C33H36N6O5S/c1-38(2)20-21-44-33(41)36-31(34)26-12-9-13-28(22-26)37-39(23-24-10-5-4-6-11-24)32(40)35-27-18-16-25(17-19-27)29-14-7-8-15-30(29)45(3,42)43/h4-19,22,37H,20-21,23H2,1-3H3,(H,35,40)(H2,34,36,41)
InChIKeyBQQCELOCBUQHHY-UHFFFAOYSA-N
XLogP5.22
TPSA146.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.75
LogP ≤ 55.22
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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Related Compounds

2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
CID 10145644
(4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
CID 10305304
1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 10301912
1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 91595301
2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
CID 173237958
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 150604958
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 151576876
3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 10211756
N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N-[4-(2-sulfamoylphenyl)phenyl]oxamide
CID 91401190
[4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate
CID 70000382
3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173252952

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate (CID 10211371) is 2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate is CN(C)CCOC(=O)/N=C(\N)c1cccc(NN(Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1.
What is the InChIKey of 2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate?
The InChIKey is BQQCELOCBUQHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O5S/c1-38(2)20-21-44-33(41)36-31(34)26-12-9-13-28(22-26)37-39(23-24-10-5-4-6-11-24)32(40)35-27-18-16-25(17-19-27)29-14-7-8-15-30(29)45(3,42)43/h4-19,22,37H,20-21,23H2,1-3H3,(H,35,40)(H2,34,36,41).
What are the key properties of 2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate?
2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate has a molecular weight of 628.75 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 10211371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).