4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide

C27H31N3O5S — CID 23100951

IUPAC4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1
InChIInChI=1S/C27H31N3O5S/c1-18(29-30-36(32,33)25-17-23(34-5)15-16-24(25)35-6)19-9-13-22(14-10-19)28-26(31)20-7-11-21(12-8-20)27(2,3)4/h7-17,30H,1-6H3,(H,28,31)/b29-18-
InChIKeyCEBXOZILSYPOLI-MIXAMLLLSA-N
MW509.63 g/mol
LogP4.96
Rot. Bonds8

About 4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide

4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide (PubChem CID 23100951) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide
PubChem CID23100951
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1
InChIInChI=1S/C27H31N3O5S/c1-18(29-30-36(32,33)25-17-23(34-5)15-16-24(25)35-6)19-9-13-22(14-10-19)28-26(31)20-7-11-21(12-8-20)27(2,3)4/h7-17,30H,1-6H3,(H,28,31)/b29-18-
InChIKeyCEBXOZILSYPOLI-MIXAMLLLSA-N
XLogP4.96
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17337916
N-[4-[(Z)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]phenyl]-4-methoxybenzamide
CID 6381588
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 15994045
1-N,3-N-bis(4-tert-butylphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 71761515
N-[4-[(E)-N-[(3,4-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylfuran-2-carboxamide
CID 17383355
4-methoxy-3-(methylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 40742205
N-(3-amino-4-methoxyphenyl)-4-tert-butylbenzamide
CID 18524942
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 135647669
4-benzamido-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 3289478
4-[(4-chlorobenzoyl)amino]-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 4633062
1-[4-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]-3-methylurea
CID 46518710
N-[1-(4-methoxyphenyl)ethylideneamino]-2,5-dimethylbenzenesulfonamide
CID 3263772

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide (CID 23100951) is 4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide is COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1.
What is the InChIKey of 4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
The InChIKey is CEBXOZILSYPOLI-MIXAMLLLSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-18(29-30-36(32,33)25-17-23(34-5)15-16-24(25)35-6)19-9-13-22(14-10-19)28-26(31)20-7-11-21(12-8-20)27(2,3)4/h7-17,30H,1-6H3,(H,28,31)/b29-18-.
What are the key properties of 4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide has a molecular weight of 509.63 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 23100951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).