(2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide

C29H24IN3O4S — CID 126005241

IUPAC(2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide
SMILESC#CCOc1ccc2ccccc2c1/C=N\NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C29H24IN3O4S/c1-2-18-37-28-17-12-22-10-6-7-11-25(22)26(28)20-31-32-29(34)27(19-21-8-4-3-5-9-21)33-38(35,36)24-15-13-23(30)14-16-24/h1,3-17,20,27,33H,18-19H2,(H,32,34)/b31-20-/t27-/m1/s1
InChIKeyMVXGLGRMJDMPAG-CMKSJBIWSA-N
MW637.50 g/mol
LogP4.50
Rot. Bonds10

About (2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide

(2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide (PubChem CID 126005241) has the molecular formula C29H24IN3O4S and a molecular weight of 637.50 g/mol. Its IUPAC name is (2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide
PubChem CID126005241
Molecular FormulaC29H24IN3O4S
Molecular Weight637.50 g/mol
Exact Mass637.05
IUPAC Name(2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide
SMILESC#CCOc1ccc2ccccc2c1/C=N\NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C29H24IN3O4S/c1-2-18-37-28-17-12-22-10-6-7-11-25(22)26(28)20-31-32-29(34)27(19-21-8-4-3-5-9-21)33-38(35,36)24-15-13-23(30)14-16-24/h1,3-17,20,27,33H,18-19H2,(H,32,34)/b31-20-/t27-/m1/s1
InChIKeyMVXGLGRMJDMPAG-CMKSJBIWSA-N
XLogP4.50
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
CID 126005174
(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
CID 126005503
(2R)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
CID 137120800
(2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
CID 126005296
(2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
CID 126006571
(2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
CID 137120810
(2R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
CID 126009815
(2S)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
CID 126009818
(2R)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
CID 126008340
(2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide
CID 126021815
2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 21370937
2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide
CID 3293837

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide?
The IUPAC name of (2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide (CID 126005241) is (2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide?
The canonical SMILES for (2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide is C#CCOc1ccc2ccccc2c1/C=N\NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of (2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide?
The InChIKey is MVXGLGRMJDMPAG-CMKSJBIWSA-N. The full InChI is InChI=1S/C29H24IN3O4S/c1-2-18-37-28-17-12-22-10-6-7-11-25(22)26(28)20-31-32-29(34)27(19-21-8-4-3-5-9-21)33-38(35,36)24-15-13-23(30)14-16-24/h1,3-17,20,27,33H,18-19H2,(H,32,34)/b31-20-/t27-/m1/s1.
What are the key properties of (2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide?
(2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide has a molecular weight of 637.50 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide is sourced from PubChem (CID 126005241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).