5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid

C30H36N6O5S — CID 142027208

IUPAC5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid
SMILES[H]/N=N/C(N)=N\C(=O)c1ccc(CN(C(=O)Nc2ccc(OCCCC)c(S(=O)O)c2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H36N6O5S/c1-5-6-17-41-25-16-13-23(18-26(25)42(39)40)33-29(38)36(24-14-11-22(12-15-24)30(2,3)4)19-20-7-9-21(10-8-20)27(37)34-28(31)35-32/h7-16,18,32H,5-6,17,19H2,1-4H3,(H,33,38)(H,39,40)(H2,31,34,37)/b35-32+
InChIKeyVRFWTKHASWUBCH-LVYIWIAJSA-N
MW592.72 g/mol
LogP6.47
Rot. Bonds10

About 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid

5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid (PubChem CID 142027208) has the molecular formula C30H36N6O5S and a molecular weight of 592.72 g/mol. Its IUPAC name is 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid.

Molecular Properties

Compound Name5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid
PubChem CID142027208
Molecular FormulaC30H36N6O5S
Molecular Weight592.72 g/mol
Exact Mass592.25
IUPAC Name5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid
SMILES[H]/N=N/C(N)=N\C(=O)c1ccc(CN(C(=O)Nc2ccc(OCCCC)c(S(=O)O)c2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H36N6O5S/c1-5-6-17-41-25-16-13-23(18-26(25)42(39)40)33-29(38)36(24-14-11-22(12-15-24)30(2,3)4)19-20-7-9-21(10-8-20)27(37)34-28(31)35-32/h7-16,18,32H,5-6,17,19H2,1-4H3,(H,33,38)(H,39,40)(H2,31,34,37)/b35-32+
InChIKeyVRFWTKHASWUBCH-LVYIWIAJSA-N
XLogP6.47
TPSA170.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide
CID 142027387
3-[[4-[[N-[(4-butoxy-3-methylsulfinylphenyl)carbamoyl]-4-(4-tert-butylcyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526655
3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide
CID 142027503
1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine
CID 69266902
5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 17235078
N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
CID 142027269
dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate
CID 136649422
3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]-N,N-dimethylbenzamide
CID 22502345
4-[[4-tert-butyl-N-[(3-phenylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549831
4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid
CID 89284851
N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide
CID 163449740
[N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium
CID 142027395

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid?
The IUPAC name of 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid (CID 142027208) is 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid.
What is the SMILES notation for 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid?
The canonical SMILES for 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid is [H]/N=N/C(N)=N\C(=O)c1ccc(CN(C(=O)Nc2ccc(OCCCC)c(S(=O)O)c2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid?
The InChIKey is VRFWTKHASWUBCH-LVYIWIAJSA-N. The full InChI is InChI=1S/C30H36N6O5S/c1-5-6-17-41-25-16-13-23(18-26(25)42(39)40)33-29(38)36(24-14-11-22(12-15-24)30(2,3)4)19-20-7-9-21(10-8-20)27(37)34-28(31)35-32/h7-16,18,32H,5-6,17,19H2,1-4H3,(H,33,38)(H,39,40)(H2,31,34,37)/b35-32+.
What are the key properties of 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid?
5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid has a molecular weight of 592.72 g/mol, XLogP of 6.47, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid is sourced from PubChem (CID 142027208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).