N-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide

C32H40ClN5O6S — CID 143918453

IUPACN-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide
SMILES[H]/N=C(C(\C)=C(\C)O)/N(COC)S(=O)(=O)c1ccccc1-c1ccc(CNc2ccnc(Cl)c2NC(=O)CCC)cc1COCC
InChIInChI=1S/C32H40ClN5O6S/c1-6-10-29(40)37-30-27(15-16-35-31(30)33)36-18-23-13-14-25(24(17-23)19-44-7-2)26-11-8-9-12-28(26)45(41,42)38(20-43-5)32(34)21(3)22(4)39/h8-9,11-17,34,39H,6-7,10,18-20H2,1-5H3,(H,35,36)(H,37,40)/b22-21-,34-32+
InChIKeyZDPLAXNBWMKELA-NNJHWHECSA-N
MW658.22 g/mol
LogP6.71
Rot. Bonds15

About N-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide

N-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide (PubChem CID 143918453) has the molecular formula C32H40ClN5O6S and a molecular weight of 658.22 g/mol. Its IUPAC name is N-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide
PubChem CID143918453
Molecular FormulaC32H40ClN5O6S
Molecular Weight658.22 g/mol
Exact Mass657.24
IUPAC NameN-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide
SMILES[H]/N=C(C(\C)=C(\C)O)/N(COC)S(=O)(=O)c1ccccc1-c1ccc(CNc2ccnc(Cl)c2NC(=O)CCC)cc1COCC
InChIInChI=1S/C32H40ClN5O6S/c1-6-10-29(40)37-30-27(15-16-35-31(30)33)36-18-23-13-14-25(24(17-23)19-44-7-2)26-11-8-9-12-28(26)45(41,42)38(20-43-5)32(34)21(3)22(4)39/h8-9,11-17,34,39H,6-7,10,18-20H2,1-5H3,(H,35,36)(H,37,40)/b22-21-,34-32+
InChIKeyZDPLAXNBWMKELA-NNJHWHECSA-N
XLogP6.71
TPSA153.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.22
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-4-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methylamino]-3-pyridinyl]butanamide
CID 89127455
2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 89127461
2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(hydroxymethyl)benzenesulfonamide
CID 89127465

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide?
The IUPAC name of N-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide (CID 143918453) is N-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide.
What is the SMILES notation for N-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide?
The canonical SMILES for N-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide is [H]/N=C(C(\C)=C(\C)O)/N(COC)S(=O)(=O)c1ccccc1-c1ccc(CNc2ccnc(Cl)c2NC(=O)CCC)cc1COCC.
What is the InChIKey of N-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide?
The InChIKey is ZDPLAXNBWMKELA-NNJHWHECSA-N. The full InChI is InChI=1S/C32H40ClN5O6S/c1-6-10-29(40)37-30-27(15-16-35-31(30)33)36-18-23-13-14-25(24(17-23)19-44-7-2)26-11-8-9-12-28(26)45(41,42)38(20-43-5)32(34)21(3)22(4)39/h8-9,11-17,34,39H,6-7,10,18-20H2,1-5H3,(H,35,36)(H,37,40)/b22-21-,34-32+.
What are the key properties of N-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide?
N-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide has a molecular weight of 658.22 g/mol, XLogP of 6.71, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[[3-(ethoxymethyl)-4-[2-[[(Z)-3-hydroxy-2-methylbut-2-enimidoyl]-(methoxymethyl)sulfamoyl]phenyl]phenyl]methylamino]-3-pyridinyl]butanamide is sourced from PubChem (CID 143918453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).