(3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C23H22BrN3O4S — CID 135905622

IUPAC(3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)N/N=C\c2ccc(O)c(Br)c2)c2ccccc2)cc1
InChIInChI=1S/C23H22BrN3O4S/c1-16-7-10-19(11-8-16)32(30,31)27-21(18-5-3-2-4-6-18)14-23(29)26-25-15-17-9-12-22(28)20(24)13-17/h2-13,15,21,27-28H,14H2,1H3,(H,26,29)/b25-15-/t21-/m0/s1
InChIKeyKLGVQXCKLJFTOY-BABSMXRMSA-N
MW516.42 g/mol
LogP4.02
Rot. Bonds8

About (3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 135905622) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is (3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID135905622
Molecular FormulaC23H22BrN3O4S
Molecular Weight516.42 g/mol
Exact Mass515.05
IUPAC Name(3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)N/N=C\c2ccc(O)c(Br)c2)c2ccccc2)cc1
InChIInChI=1S/C23H22BrN3O4S/c1-16-7-10-19(11-8-16)32(30,31)27-21(18-5-3-2-4-6-18)14-23(29)26-25-15-17-9-12-22(28)20(24)13-17/h2-13,15,21,27-28H,14H2,1H3,(H,26,29)/b25-15-/t21-/m0/s1
InChIKeyKLGVQXCKLJFTOY-BABSMXRMSA-N
XLogP4.02
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127559
(3R)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126007459
(3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126008949
3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126341675
(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127509
(3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126009334
(3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127465
(3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126006070
(3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126006831
(3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126010101
(3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126008018
(3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126005845

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 135905622) is (3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)N/N=C\c2ccc(O)c(Br)c2)c2ccccc2)cc1.
What is the InChIKey of (3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is KLGVQXCKLJFTOY-BABSMXRMSA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c1-16-7-10-19(11-8-16)32(30,31)27-21(18-5-3-2-4-6-18)14-23(29)26-25-15-17-9-12-22(28)20(24)13-17/h2-13,15,21,27-28H,14H2,1H3,(H,26,29)/b25-15-/t21-/m0/s1.
What are the key properties of (3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 516.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 135905622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).