N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide

C27H30ClN3O3S — CID 126069331

IUPACN-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide
SMILESCc1ccccc1CN(CC(=O)N/N=C\c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN3O3S/c1-20-7-5-6-8-22(20)18-31(35(33,34)25-15-13-24(28)14-16-25)19-26(32)30-29-17-21-9-11-23(12-10-21)27(2,3)4/h5-17H,18-19H2,1-4H3,(H,30,32)/b29-17-
InChIKeyDIVPTMBIAVQMQG-RHANQZHGSA-N
MW512.08 g/mol
LogP5.29
Rot. Bonds8

About N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide

N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide (PubChem CID 126069331) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide
PubChem CID126069331
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC NameN-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide
SMILESCc1ccccc1CN(CC(=O)N/N=C\c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN3O3S/c1-20-7-5-6-8-22(20)18-31(35(33,34)25-15-13-24(28)14-16-25)19-26(32)30-29-17-21-9-11-23(12-10-21)27(2,3)4/h5-17H,18-19H2,1-4H3,(H,30,32)/b29-17-
InChIKeyDIVPTMBIAVQMQG-RHANQZHGSA-N
XLogP5.29
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.08
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126069699
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 126005686
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 6041566
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 126071316
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137076448
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 126152756
4-[(Z)-[[2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6139507
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126078310
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137076470
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126078159
2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]-N-[(3-methylphenyl)methylideneamino]acetamide
CID 4004797
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126087455

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide?
The IUPAC name of N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide (CID 126069331) is N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide?
The canonical SMILES for N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide is Cc1ccccc1CN(CC(=O)N/N=C\c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide?
The InChIKey is DIVPTMBIAVQMQG-RHANQZHGSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-20-7-5-6-8-22(20)18-31(35(33,34)25-15-13-24(28)14-16-25)19-26(32)30-29-17-21-9-11-23(12-10-21)27(2,3)4/h5-17H,18-19H2,1-4H3,(H,30,32)/b29-17-.
What are the key properties of N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide?
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide has a molecular weight of 512.08 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide is sourced from PubChem (CID 126069331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).